N-Formylcytisine, (-)-
PubChem CID: 6604689
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| Compound Synonyms | N-Formylcytisine, (-)-, UNII-4VKB5IP54F, 4VKB5IP54F, 881022-37-3, 1,5-Methano-2H-pyrido(1,2-a)(1,5)diazocine-3(4H)-carboxaldehyde, 1,5,6,8-tetrahydro-8-oxo-, (1R)-, 1,5-Methano-2H-pyrido(1,2-a)(1,5)diazocine-3(4H)-carboxaldehyde, 1,5,6,8-tetrahydro-8-oxo-, (1R,5S)-, TNP00328, CHEMBL1396784, NCGC00017402-01 |
|---|---|
| Topological Polar Surface Area | 40.6 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 16.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 400.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbaldehyde |
| Prediction Hob | 1.0 |
| Target Id | NPT212 |
| Xlogp | 0.1 |
| Molecular Formula | C12H14N2O2 |
| Prediction Swissadme | 1.0 |
| Inchi Key | PCYQRXYBKKZUSR-ZJUUUORDSA-N |
| Fcsp3 | 0.5 |
| Logs | 0.556 |
| Rotatable Bond Count | 0.0 |
| Logd | 0.641 |
| Compound Name | N-Formylcytisine, (-)- |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 218.106 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 218.106 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 218.25 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.1669872 |
| Inchi | InChI=1S/C12H14N2O2/c15-8-13-5-9-4-10(7-13)11-2-1-3-12(16)14(11)6-9/h1-3,8-10H,4-7H2/t9-,10+/m1/s1 |
| Smiles | C1[C@@H]2CN(C[C@H]1C3=CC=CC(=O)N3C2)C=O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Arum Maximum (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Heliotropium Hirsutissimum (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Inulanthera Calva (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Nicotiana Raimondii (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Scolopia Chinensis (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Trollius Europaeus (Plant) Rel Props:Source_db:cmaup_ingredients