14-Oxo-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15,17,19-nonaene-19-carbaldehyde
PubChem CID: 163091064
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| Topological Polar Surface Area | 50.3 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 24.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 586.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 14-oxo-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15,17,19-nonaene-19-carbaldehyde |
| Prediction Hob | 1.0 |
| Xlogp | 2.5 |
| Molecular Formula | C20H12N2O2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | QPSJLGLIEYKXFK-UHFFFAOYSA-N |
| Fcsp3 | 0.05 |
| Logs | -7.487 |
| Rotatable Bond Count | 1.0 |
| Logd | 3.476 |
| Compound Name | 14-Oxo-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15,17,19-nonaene-19-carbaldehyde |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 312.09 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 312.09 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 312.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.758900266666666 |
| Inchi | InChI=1S/C20H12N2O2/c23-11-13-5-3-6-15-16(13)9-18-19-14(10-22(18)20(15)24)8-12-4-1-2-7-17(12)21-19/h1-9,11H,10H2 |
| Smiles | C1C2=CC3=CC=CC=C3N=C2C4=CC5=C(C=CC=C5C(=O)N41)C=O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Camptotheca Acuminata (Plant) Rel Props:Source_db:cmaup_ingredients