3,4-dichloro-N-[(Z)-[4-(2-cyano-4-nitrophenoxy)phenyl]methylideneamino]benzamide
Formula:C21H12N4O4Cl2
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
3,4-dichloro-N-[(Z)-[4-(2-cyano-4-nitrophenoxy)phenyl]methylideneamino]benzamide is a drug-like molecule.
| MolName | 3,4-dichloro-N-[(Z)-[4-(2-cyano-4-nitrophenoxy)phenyl]methylideneamino]benzamide |
| MolecularFormula | C21H12N4O4Cl2 |
| Smiles | N#Cc(cc(cc1)[N+]([O-])=O)c1Oc1ccc(/C=N\NC(c(cc2)cc(Cl)c2Cl)=O)cc1 |
| InChI | InChI=1S/C21H12Cl2N4O4/c22-18-7-3-14(10-19(18)23)21(28)26-25-12-13-1-5-17(6-2-13)31-20-8-4-16(27(29)30)9-15(20)11-24/h1-10,12H,(H,26,28) |
| InChIK | XVOIVURONJFBIY-UHFFFAOYSA-N |
| TotalMolweight | 455.256 |
| Molweight | 455.256 |
| MonoisotopicMass | 454.02356 |
| CLogP | 4.7232 |
| CLogS | -8.723 |
| H Acceptors | 8 |
| H Donors | 1 |
| TotalSurfaceArea | 332.97 |
| Relative PSA | 0.27026 |
| PolarSurfaceArea | 120.3 |
| Druglikeness | -5.1074 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro; acyl-hydrazone; imine/hydrazone of aldehyde |
| Shape Index | 0.64516 |
| Fragments | 1 |
| Non HAtoms | 31 |
| NonCHAtoms | 10 |
| Electronegative Atoms | 10 |
| Rotatable Bond | 6 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 18 |
| Sp3Atoms | 2 |
| Symmetricatoms | 2 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - 3,4-dichloro-N-[(Z)-[4-(2-cyano-4-nitrophenoxy)phenyl]methylideneamino]benzamide | 2 - 3,4-dichloro-N-[(Z)-[4-(2-cyano-4-nitrophenoxy)phenyl]methylideneamino]benzamide
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