N-[(Z)-[5-(2,5-dichlorophenyl)furan-2-yl]methylideneamino]-2-nitro-4-(trifluoromethyl)aniline
Formula:C18H10N3O3Cl2F3
Mutagenic:high
Tumorigenic:high
Reproductive Effective:high
N-[(Z)-[5-(2,5-dichlorophenyl)furan-2-yl]methylideneamino]-2-nitro-4-(trifluoromethyl)aniline is not a drug-like molecule.
| MolName | N-[(Z)-[5-(2,5-dichlorophenyl)furan-2-yl]methylideneamino]-2-nitro-4-(trifluoromethyl)aniline |
| MolecularFormula | C18H10N3O3Cl2F3 |
| Smiles | [O-][N+](c(cc(C(F)(F)F)cc1)c1N/N=C\c1ccc(-c(cc(cc2)Cl)c2Cl)o1)=O |
| InChI | InChI=1S/C18H10Cl2F3N3O3/c19-11-2-4-14(20)13(8-11)17-6-3-12(29-17)9-24-25-15-5-1-10(18(21,22)23)7-16(15)26(27)28/h1-9,25H |
| InChIK | KPSOFTOEQSZFRM-UHFFFAOYSA-N |
| TotalMolweight | 444.195 |
| Molweight | 444.195 |
| MonoisotopicMass | 443.00513 |
| CLogP | 6.9185 |
| CLogS | -7.319 |
| H Acceptors | 6 |
| H Donors | 1 |
| TotalSurfaceArea | 302.66 |
| Relative PSA | 0.22302 |
| PolarSurfaceArea | 83.35 |
| Druglikeness | -7.9277 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | high |
| Irritant | none |
| Nasty Functions | aromatic nitro; imine/hydrazone of aldehyde |
| Shape Index | 0.55172 |
| Fragments | 1 |
| Non HAtoms | 29 |
| NonCHAtoms | 11 |
| Electronegative Atoms | 11 |
| Rotatable Bond | 6 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 17 |
| Sp3Atoms | 2 |
| Symmetricatoms | 2 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - N-[(Z)-[5-(2,5-dichlorophenyl)furan-2-yl]methylideneamino]-2-nitro-4-(trifluoromethyl)aniline | 2 - N-[(Z)-[5-(2,5-dichlorophenyl)furan-2-yl]methylideneamino]-2-nitro-4-(trifluoromethyl)aniline
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