Dichotomine A
PubChem CID: 11242284
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| Compound Synonyms | dichotomine A, 1-((1S)-1-hydroxyethyl)-9H-pyrido(3,4-b)indole-3-carboxylic acid, 1-[(1S)-1-hydroxyethyl]-9H-pyrido[3,4-b]indole-3-carboxylic acid, CHEMBL379651, 755036-38-5 |
|---|---|
| Topological Polar Surface Area | 86.2 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 19.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 363.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | 1-[(1S)-1-hydroxyethyl]-9H-pyrido[3,4-b]indole-3-carboxylic acid |
| Prediction Hob | 1.0 |
| Xlogp | 1.7 |
| Molecular Formula | C14H12N2O3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | BWIXNBSQYZAAFZ-ZETCQYMHSA-N |
| Fcsp3 | 0.1428571428571428 |
| Logs | -2.682 |
| Rotatable Bond Count | 2.0 |
| Logd | 1.564 |
| Compound Name | Dichotomine A |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 256.085 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 256.085 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 256.26 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.893033989473684 |
| Inchi | InChI=1S/C14H12N2O3/c1-7(17)12-13-9(6-11(16-12)14(18)19)8-4-2-3-5-10(8)15-13/h2-7,15,17H,1H3,(H,18,19)/t7-/m0/s1 |
| Smiles | C[C@@H](C1=C2C(=CC(=N1)C(=O)O)C3=CC=CC=C3N2)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Stellaria Dichotoma (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all