3-(2-chloro-4-nitrophenyl)-2-[(E)-2-pyridin-2-ylethenyl]quinazolin-4-one
Formula:C21H13N4O3Cl
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
3-(2-chloro-4-nitrophenyl)-2-[(E)-2-pyridin-2-ylethenyl]quinazolin-4-one is a drug-like molecule.
| MolName | 3-(2-chloro-4-nitrophenyl)-2-[(E)-2-pyridin-2-ylethenyl]quinazolin-4-one |
| MolecularFormula | C21H13N4O3Cl |
| Smiles | [O-][N+](c(cc1)cc(Cl)c1N(C(/C=C/c1ncccc1)=Nc1c2cccc1)C2=O)=O |
| InChI | InChI=1S/C21H13ClN4O3/c22-17-13-15(26(28)29)9-10-19(17)25-20(11-8-14-5-3-4-12-23-14)24-18-7-2-1-6-16(18)21(25)27/h1-13H |
| InChIK | BCRBEBLMOYZGGZ-UHFFFAOYSA-N |
| TotalMolweight | 404.812 |
| Molweight | 404.812 |
| MonoisotopicMass | 404.067618 |
| CLogP | 3.0476 |
| CLogS | -5.483 |
| H Acceptors | 7 |
| TotalSurfaceArea | 294.65 |
| Relative PSA | 0.23584 |
| PolarSurfaceArea | 91.38 |
| Druglikeness | -3.2948 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | low |
| Nasty Functions | aromatic nitro |
| Shape Index | 0.48276 |
| Fragments | 1 |
| Non HAtoms | 29 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| Rotatable Bond | 4 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 18 |
| Sp3Atoms | 1 |
| Amides | 1 |
| Aromatic Nitrogens | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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