3-(4-chloro-2-nitrophenyl)-2-[(E)-2-thiophen-2-ylethenyl]quinazolin-4-one
Formula:C20H12N3O3ClS
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
3-(4-chloro-2-nitrophenyl)-2-[(E)-2-thiophen-2-ylethenyl]quinazolin-4-one is a drug-like molecule.
| MolName | 3-(4-chloro-2-nitrophenyl)-2-[(E)-2-thiophen-2-ylethenyl]quinazolin-4-one |
| MolecularFormula | C20H12N3O3ClS |
| Smiles | [O-][N+](c(cc(cc1)Cl)c1N(C(/C=C/c1cccs1)=Nc1c2cccc1)C2=O)=O |
| InChI | InChI=1S/C20H12ClN3O3S/c21-13-7-9-17(18(12-13)24(26)27)23-19(10-8-14-4-3-11-28-14)22-16-6-2-1-5-15(16)20(23)25/h1-12H |
| InChIK | YBBPSWHLGJXAQU-UHFFFAOYSA-N |
| TotalMolweight | 409.852 |
| Molweight | 409.852 |
| MonoisotopicMass | 409.028789 |
| CLogP | 3.8611 |
| CLogS | -6.264 |
| H Acceptors | 6 |
| TotalSurfaceArea | 291.83 |
| Relative PSA | 0.27029 |
| PolarSurfaceArea | 106.73 |
| Druglikeness | -1.2955 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro |
| Shape Index | 0.42857 |
| Fragments | 1 |
| Non HAtoms | 28 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| Rotatable Bond | 4 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 17 |
| Sp3Atoms | 1 |
| Amides | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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