1-[(1S)-1,2-dihydroxyethyl]-9H-pyrido[3,4-b]indole-3-carboxylic acid
PubChem CID: 11323230
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| Topological Polar Surface Area | 106.0 |
|---|---|
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 20.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 378.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | 1-[(1S)-1,2-dihydroxyethyl]-9H-pyrido[3,4-b]indole-3-carboxylic acid |
| Prediction Hob | 1.0 |
| Xlogp | 0.7 |
| Molecular Formula | C14H12N2O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | PKSXEHHRROSXPR-LLVKDONJSA-N |
| Fcsp3 | 0.1428571428571428 |
| Logs | -2.852 |
| Rotatable Bond Count | 3.0 |
| Logd | 1.024 |
| Compound Name | 1-[(1S)-1,2-dihydroxyethyl]-9H-pyrido[3,4-b]indole-3-carboxylic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 272.08 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 272.08 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 272.26 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.2394119999999997 |
| Inchi | InChI=1S/C14H12N2O4/c17-6-11(18)13-12-8(5-10(16-13)14(19)20)7-3-1-2-4-9(7)15-12/h1-5,11,15,17-18H,6H2,(H,19,20)/t11-/m1/s1 |
| Smiles | C1=CC=C2C(=C1)C3=CC(=NC(=C3N2)[C@@H](CO)O)C(=O)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