Spinacine
PubChem CID: 162899
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| Compound Synonyms | Spinacine, 59981-63-4, L-4,5,6,7-TETRAHYDRO-1H-IMIDAZO[4,5-C]PYRIDINE-6-CARBOXYLIC ACID, (6s)-4,5,6,7-tetrahydro-3h-imidazo[4,5-c]pyridine-6-carboxylic acid, L-Spinacine, UNII-EG040ZE63K, SPINACIN, EG040ZE63K, (6S)-4,5,6,7-Tetrahydro-1H-imidazo[4,5-c]pyridine-6-carboxylic acid, (S)-4,5,6,7-TETRAHYDRO-3H-IMIDAZO[4,5-C]PYRIDINE-6-CARBOXYLIC ACID, (-)-SPINACINE, DTXSID80208688, (S)-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine-6-carboxylic acid, J20.474I, 1H-Imidazo(4,5-c)pyridine-6-carboxylic acid, 4,5,6,7-tetrahydro-, (S)-, (S)-4,5,6,7-TETRAHYDRO-1H-IMIDAZO(4,5-C)PYRIDINE-6-CARBOXYLIC ACID, (S)-4,5,6,7-TETRAHYDRO-1H-IMIDAZO(4,5-D)PYRIDINE-6-CARBOXYLIC ACID, (6S)-4,5,6,7-TETRAHYDRO-3H-IMIDAZO(4,5-C)PYRIDINE-6-CARBOXYLIC ACID, 3H-IMIDAZO(4,5-C)PYRIDINE-6-CARBOXYLIC ACID, 4,5,6,7-TETRAHYDRO-, (6S)-, 4,5,6,7-TETRAHYDRO-3H-IMIDAZO(4,5-C)PYRIDINE-6.ALPHA.-CARBOXYLIC ACID, MFCD01318776, SCHEMBL3739922, SCHEMBL10544160, EX-A8005D, DTXCID30131179, CHEBI:177618, MFCD11518850, AKOS006279535, AKOS016370682, FT56086, HY-W067716, AS-41213, CS-0063803, EN300-242063, Q27277160, (6S)-1H,4H,5H,6H,7H-IMIDAZO[4,5-C]PYRIDINE-6-CARBOXYLIC ACID, (S)-4,5,6,7-TETRAHYDRO-3H-IMIDAZO[4,5-C]PYRIDINE-6-CARBOXYLICACID, 4,5,6,7-TETRAHYDRO-3H-IMIDAZO(4,5-C)PYRIDINE-6ALPHA-CARBOXYLIC ACID, 860-040-7 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 78.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | C1CCC2CCCC2C1 |
| Np Classifier Class | Imidazole alkaloids |
| Deep Smiles | OC=O)[C@@H]Ccnc[nH]c5CN9 |
| Heavy Atom Count | 12.0 |
| Classyfire Class | Carboxylic acids and derivatives |
| Scaffold Graph Node Level | C1CC2NCNC2CN1 |
| Classyfire Subclass | Amino acids, peptides, and analogues |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 197.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (6S)-4,5,6,7-tetrahydro-3H-imidazo[4,5-c]pyridine-6-carboxylic acid |
| Veber Rule | True |
| Classyfire Superclass | Organic acids and derivatives |
| Xlogp | -3.1 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C7H9N3O2 |
| Scaffold Graph Node Bond Level | c1nc2c([nH]1)CNCC2 |
| Inchi Key | YCFJXOFFQLPCHD-YFKPBYRVSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 1.0 |
| Synonyms | spinacine |
| Esol Class | Highly soluble |
| Functional Groups | CC(=O)O, CNC, c[nH]c, cnc |
| Compound Name | Spinacine |
| Exact Mass | 167.069 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 167.069 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 167.17 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C7H9N3O2/c11-7(12)5-1-4-6(2-8-5)10-3-9-4/h3,5,8H,1-2H2,(H,9,10)(H,11,12)/t5-/m0/s1 |
| Smiles | C1[C@H](NCC2=C1N=CN2)C(=O)O |
| Np Classifier Biosynthetic Pathway | Alkaloids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Histidine alkaloids |
- 1. Outgoing r'ship
FOUND_INto/from Panax Ginseng (Plant) Rel Props:Reference:ISBN:9788185042138