3-(4-nitrophenyl)-2-[(E)-2-thiophen-2-ylethenyl]quinazolin-4-one
Formula:C20H13N3O3S
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
3-(4-nitrophenyl)-2-[(E)-2-thiophen-2-ylethenyl]quinazolin-4-one is a drug-like molecule.
| MolName | 3-(4-nitrophenyl)-2-[(E)-2-thiophen-2-ylethenyl]quinazolin-4-one |
| MolecularFormula | C20H13N3O3S |
| Smiles | [O-][N+](c(cc1)ccc1N(C(/C=C/c1cccs1)=Nc1c2cccc1)C2=O)=O |
| InChI | InChI=1S/C20H13N3O3S/c24-20-17-5-1-2-6-18(17)21-19(12-11-16-4-3-13-27-16)22(20)14-7-9-15(10-8-14)23(25)26/h1-13H |
| InChIK | YXZRWYWXOWXPMU-UHFFFAOYSA-N |
| TotalMolweight | 375.407 |
| Molweight | 375.407 |
| MonoisotopicMass | 375.067762 |
| CLogP | 3.2551 |
| CLogS | -5.528 |
| H Acceptors | 6 |
| TotalSurfaceArea | 276.41 |
| Relative PSA | 0.28537 |
| PolarSurfaceArea | 106.73 |
| Druglikeness | -1.3549 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro |
| Shape Index | 0.48148 |
| Fragments | 1 |
| Non HAtoms | 27 |
| NonCHAtoms | 7 |
| Electronegative Atoms | 7 |
| Rotatable Bond | 4 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 17 |
| Sp3Atoms | 1 |
| Symmetricatoms | 2 |
| Amides | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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