methyl 1-[(1S)-1,2-dihydroxyethyl]-9H-pyrido[3,4-b]indole-3-carboxylate
PubChem CID: 11231491
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| Topological Polar Surface Area | 95.4 |
|---|---|
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 21.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 392.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | methyl 1-[(1S)-1,2-dihydroxyethyl]-9H-pyrido[3,4-b]indole-3-carboxylate |
| Prediction Hob | 1.0 |
| Xlogp | 1.0 |
| Molecular Formula | C15H14N2O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | WKUVQUIYZHZZFT-GFCCVEGCSA-N |
| Fcsp3 | 0.2 |
| Logs | -3.505 |
| Rotatable Bond Count | 4.0 |
| Logd | 1.204 |
| Compound Name | methyl 1-[(1S)-1,2-dihydroxyethyl]-9H-pyrido[3,4-b]indole-3-carboxylate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 286.095 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 286.095 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 286.28 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.439074638095238 |
| Inchi | InChI=1S/C15H14N2O4/c1-21-15(20)11-6-9-8-4-2-3-5-10(8)16-13(9)14(17-11)12(19)7-18/h2-6,12,16,18-19H,7H2,1H3/t12-/m1/s1 |
| Smiles | COC(=O)C1=NC(=C2C(=C1)C3=CC=CC=C3N2)[C@@H](CO)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