(E,2R)-2-[(5R)-2-amino-4,5-dihydro-1H-imidazol-5-yl]-7-hydroxy-6-methylhept-5-enoic acid
PubChem CID: 73346000
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| Topological Polar Surface Area | 108.0 |
|---|---|
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 17.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 339.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (E,2R)-2-[(5R)-2-amino-4,5-dihydro-1H-imidazol-5-yl]-7-hydroxy-6-methylhept-5-enoic acid |
| Prediction Hob | 1.0 |
| Xlogp | -0.7 |
| Molecular Formula | C11H19N3O3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | MKVOYTACJBMDBA-UEXUUTQISA-N |
| Fcsp3 | 0.6363636363636364 |
| Logs | -1.727 |
| Rotatable Bond Count | 6.0 |
| Logd | -0.485 |
| Compound Name | (E,2R)-2-[(5R)-2-amino-4,5-dihydro-1H-imidazol-5-yl]-7-hydroxy-6-methylhept-5-enoic acid |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 241.143 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 241.143 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 241.29 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -0.8770041999999999 |
| Inchi | InChI=1S/C11H19N3O3/c1-7(6-15)3-2-4-8(10(16)17)9-5-13-11(12)14-9/h3,8-9,15H,2,4-6H2,1H3,(H,16,17)(H3,12,13,14)/b7-3+/t8-,9+/m1/s1 |
| Smiles | C/C(=C\CC[C@H]([C@@H]1CN=C(N1)N)C(=O)O)/CO |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Plumbago Zeylanica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all