14,15-Dimethoxy-3,5-dioxa-10-azapentacyclo[9.7.1.02,6.08,19.013,18]nonadeca-1(18),2(6),7,11(19),12,14,16-heptaen-9-one
PubChem CID: 14887322
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| Compound Synonyms | CHEMBL605632, BDBM50306870, 8,9-Dimethoxy-6H-benzo[f][1,3]dioxolo[4'',5'':4,5]benzo[1,2,3-cd]indol-5-one |
|---|---|
| Topological Polar Surface Area | 66.0 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 24.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 528.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 14,15-dimethoxy-3,5-dioxa-10-azapentacyclo[9.7.1.02,6.08,19.013,18]nonadeca-1(18),2(6),7,11(19),12,14,16-heptaen-9-one |
| Prediction Hob | 1.0 |
| Xlogp | 3.1 |
| Molecular Formula | C18H13NO5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | VQQFBJIXIQOSBS-UHFFFAOYSA-N |
| Fcsp3 | 0.1666666666666666 |
| Logs | -7.385 |
| Rotatable Bond Count | 2.0 |
| Logd | 3.171 |
| Compound Name | 14,15-Dimethoxy-3,5-dioxa-10-azapentacyclo[9.7.1.02,6.08,19.013,18]nonadeca-1(18),2(6),7,11(19),12,14,16-heptaen-9-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 323.079 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 323.079 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 323.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.525551466666666 |
| Inchi | InChI=1S/C18H13NO5/c1-21-12-4-3-8-9(16(12)22-2)5-11-14-10(18(20)19-11)6-13-17(15(8)14)24-7-23-13/h3-6H,7H2,1-2H3,(H,19,20) |
| Smiles | COC1=C(C2=CC3=C4C(=CC5=C(C4=C2C=C1)OCO5)C(=O)N3)OC |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Epimedium Koreanum (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Macaranga Bicolor (Plant) Rel Props:Source_db:cmaup_ingredients