2-[(E)-2-(3-nitrophenyl)ethenyl]-3-[4-nitro-3-(trifluoromethyl)phenyl]quinazolin-4-one
Formula:C23H13N4O5F3
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
2-[(E)-2-(3-nitrophenyl)ethenyl]-3-[4-nitro-3-(trifluoromethyl)phenyl]quinazolin-4-one is a drug-like molecule.
| MolName | 2-[(E)-2-(3-nitrophenyl)ethenyl]-3-[4-nitro-3-(trifluoromethyl)phenyl]quinazolin-4-one |
| MolecularFormula | C23H13N4O5F3 |
| Smiles | [O-][N+](c1cccc(/C=C/C(N2c(cc3)cc(C(F)(F)F)c3[N+]([O-])=O)=Nc(cccc3)c3C2=O)c1)=O |
| InChI | InChI=1S/C23H13F3N4O5/c24-23(25,26)18-13-15(9-10-20(18)30(34)35)28-21(27-19-7-2-1-6-17(19)22(28)31)11-8-14-4-3-5-16(12-14)29(32)33/h1-13H |
| InChIK | DGQOEYIKXINUQM-UHFFFAOYSA-N |
| TotalMolweight | 482.373 |
| Molweight | 482.373 |
| MonoisotopicMass | 482.083805 |
| CLogP | 3.3152 |
| CLogS | -6.756 |
| H Acceptors | 9 |
| TotalSurfaceArea | 333.6 |
| Relative PSA | 0.26661 |
| PolarSurfaceArea | 124.31 |
| Druglikeness | -10.56 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro |
| Shape Index | 0.42857 |
| Fragments | 1 |
| Non HAtoms | 35 |
| NonCHAtoms | 12 |
| Electronegative Atoms | 12 |
| Rotatable Bond | 6 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 18 |
| Sp3Atoms | 3 |
| Symmetricatoms | 2 |
| Amides | 1 |
| AcidicOxygens | 2 |
| StereoCon |
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1 - 2-[(E)-2-(3-nitrophenyl)ethenyl]-3-[4-nitro-3-(trifluoromethyl)phenyl]quinazolin-4-one | 2 - 2-[(E)-2-(3-nitrophenyl)ethenyl]-3-[4-nitro-3-(trifluoromethyl)phenyl]quinazolin-4-one
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