1-(4-acetyl-9H-pyrido[3,4-b]indol-8-yl)ethanone
PubChem CID: 5320559
Connections displayed (default: 10).
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| Topological Polar Surface Area | 62.8 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 19.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 396.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 1-(4-acetyl-9H-pyrido[3,4-b]indol-8-yl)ethanone |
| Prediction Hob | 1.0 |
| Xlogp | 1.7 |
| Molecular Formula | C15H12N2O2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ZNEVJRQFNBYGQR-UHFFFAOYSA-N |
| Fcsp3 | 0.1333333333333333 |
| Logs | -3.939 |
| Rotatable Bond Count | 2.0 |
| Logd | 1.95 |
| Compound Name | 1-(4-acetyl-9H-pyrido[3,4-b]indol-8-yl)ethanone |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 252.09 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 252.09 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 252.27 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.8368083894736835 |
| Inchi | InChI=1S/C15H12N2O2/c1-8(18)10-4-3-5-11-14-12(9(2)19)6-16-7-13(14)17-15(10)11/h3-7,17H,1-2H3 |
| Smiles | CC(=O)C1=CC=CC2=C1NC3=C2C(=CN=C3)C(=O)C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Celastrus Angulatus (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Picrasma Quassioides (Plant) Rel Props:Source_db:cmaup_ingredients