(5S,7R,7aR)-3-amino-5-(2-methylprop-1-enyl)-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c]imidazole-7-carboxylic acid
PubChem CID: 71746250
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| Compound Synonyms | CHEMBL2407427 |
|---|---|
| Topological Polar Surface Area | 78.9 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 16.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 371.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (5S,7R,7aR)-3-amino-5-(2-methylprop-1-enyl)-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c]imidazole-7-carboxylic acid |
| Prediction Hob | 1.0 |
| Xlogp | 0.1 |
| Molecular Formula | C11H17N3O2 |
| Prediction Swissadme | 1.0 |
| Inchi Key | HTHPXYZWUCIUIR-HLTSFMKQSA-N |
| Fcsp3 | 0.6363636363636364 |
| Logs | -1.49 |
| Rotatable Bond Count | 2.0 |
| Logd | -0.106 |
| Compound Name | (5S,7R,7aR)-3-amino-5-(2-methylprop-1-enyl)-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c]imidazole-7-carboxylic acid |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 223.132 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 223.132 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 223.27 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.5207112 |
| Inchi | InChI=1S/C11H17N3O2/c1-6(2)3-7-4-8(10(15)16)9-5-13-11(12)14(7)9/h3,7-9H,4-5H2,1-2H3,(H2,12,13)(H,15,16)/t7-,8-,9+/m1/s1 |
| Smiles | CC(=C[C@@H]1C[C@H]([C@H]2N1C(=NC2)N)C(=O)O)C |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Plumbago Zeylanica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all