Carbazoquinocin D
PubChem CID: 10711057
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| Compound Synonyms | Carbazoquinocin D, 2-methyl-1-(5-methylheptyl)-9H-carbazole-3,4-dione, CHEBI:205126 |
|---|---|
| Topological Polar Surface Area | 49.9 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 24.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 536.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | 2-methyl-1-[(5S)-5-methylheptyl]-9H-carbazole-3,4-dione |
| Prediction Hob | 1.0 |
| Xlogp | 5.3 |
| Molecular Formula | C21H25NO2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | KDTAIOIWWSESBU-ZDUSSCGKSA-N |
| Fcsp3 | 0.4285714285714285 |
| Logs | -3.704 |
| Rotatable Bond Count | 6.0 |
| Logd | 4.096 |
| Compound Name | Carbazoquinocin D |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 323.189 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 323.189 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 323.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.0847032 |
| Inchi | InChI=1S/C21H25NO2/c1-4-13(2)9-5-6-10-15-14(3)20(23)21(24)18-16-11-7-8-12-17(16)22-19(15)18/h7-8,11-13,22H,4-6,9-10H2,1-3H3/t13-/m0/s1 |
| Smiles | CC[C@H](C)CCCCC1=C(C(=O)C(=O)C2=C1NC3=CC=CC=C32)C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Leontice Smirnowii (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Swertia Perennis (Plant) Rel Props:Source_db:cmaup_ingredients