Daurioxoisoporphine B
PubChem CID: 640927
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| Compound Synonyms | Daurioxoisoporphine B, CHEMBL446816, 6-amino-4,5,9-trimethoxy-7H-dibenzo[de,h]quinolin-7-one, 7H-dibenzo[de,h]quinolin-7-one, 6-amino-4,5,9-trimethoxy-, InChI=1/C19H16N2O4/c1-23-9-4-5-10-12(8-9)17(22)14-13-11(6-7-21-16(10)13)18(24-2)19(25-3)15(14)20/h4-8H,20H2,1-3H |
|---|---|
| Topological Polar Surface Area | 83.7 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 25.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 516.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 10-amino-5,11,12-trimethoxy-16-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaen-8-one |
| Prediction Hob | 1.0 |
| Xlogp | 3.1 |
| Molecular Formula | C19H16N2O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | IKUGYVORDGAYDA-UHFFFAOYSA-N |
| Fcsp3 | 0.1578947368421052 |
| Logs | -6.323 |
| Rotatable Bond Count | 3.0 |
| Logd | 2.863 |
| Compound Name | Daurioxoisoporphine B |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 336.111 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 336.111 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 336.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.1287514000000005 |
| Inchi | InChI=1S/C19H16N2O4/c1-23-9-4-5-10-12(8-9)17(22)14-13-11(6-7-21-16(10)13)18(24-2)19(25-3)15(14)20/h4-8H,20H2,1-3H3 |
| Smiles | COC1=CC2=C(C=C1)C3=NC=CC4=C3C(=C(C(=C4OC)OC)N)C2=O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Menispermum Dauricum (Plant) Rel Props:Source_db:cmaup_ingredients