3-Ethyl-13-methoxy-1,6-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-3,5(16),6,8,10,12,14-heptaen-2-one
PubChem CID: 102369826
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| Topological Polar Surface Area | 44.1 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 21.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 475.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 3-ethyl-13-methoxy-1,6-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-3,5(16),6,8,10,12,14-heptaen-2-one |
| Prediction Hob | 1.0 |
| Xlogp | 3.2 |
| Molecular Formula | C17H14N2O2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | KWPHZZGQGNWFCD-UHFFFAOYSA-N |
| Fcsp3 | 0.1764705882352941 |
| Logs | -5.627 |
| Rotatable Bond Count | 2.0 |
| Logd | 3.901 |
| Compound Name | 3-Ethyl-13-methoxy-1,6-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-3,5(16),6,8,10,12,14-heptaen-2-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 278.106 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 278.106 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 278.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.1977377238095235 |
| Inchi | InChI=1S/C17H14N2O2/c1-3-10-8-14-16-13(6-7-18-14)12-5-4-11(21-2)9-15(12)19(16)17(10)20/h4-9H,3H2,1-2H3 |
| Smiles | CCC1=CC2=NC=CC3=C2N(C1=O)C4=C3C=CC(=C4)OC |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Peganum Nigellastrum (Plant) Rel Props:Source_db:cmaup_ingredients