11-Methoxy-12-nitro-16-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaen-8-one
PubChem CID: 50901249
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| Compound Synonyms | CHEMBL1651058 |
|---|---|
| Topological Polar Surface Area | 84.5 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 23.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 555.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 11-methoxy-12-nitro-16-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaen-8-one |
| Prediction Hob | 1.0 |
| Xlogp | 1.5 |
| Molecular Formula | C17H12N2O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | KBWOYCFFCIHYNB-UHFFFAOYSA-N |
| Fcsp3 | 0.1764705882352941 |
| Logs | -4.801 |
| Rotatable Bond Count | 1.0 |
| Logd | 3.012 |
| Compound Name | 11-Methoxy-12-nitro-16-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaen-8-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 308.08 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 308.08 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 308.29 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.6498035565217393 |
| Inchi | InChI=1S/C17H12N2O4/c1-23-13-8-12-14-11(16(13)19(21)22)6-7-18-15(14)9-4-2-3-5-10(9)17(12)20/h2-5,8H,6-7H2,1H3 |
| Smiles | COC1=C(C2=C3C(=C1)C(=O)C4=CC=CC=C4C3=NCC2)[N+](=O)[O-] |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Sciadotenia Toxifera (Plant) Rel Props:Source_db:cmaup_ingredients