N-benzyl-N'-[(Z)-(2-chloro-5-nitrophenyl)methylideneamino]butanediamide
Formula:C18H17N4O4Cl
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
N-benzyl-N'-[(Z)-(2-chloro-5-nitrophenyl)methylideneamino]butanediamide is a drug-like molecule.
| MolName | N-benzyl-N'-[(Z)-(2-chloro-5-nitrophenyl)methylideneamino]butanediamide |
| MolecularFormula | C18H17N4O4Cl |
| Smiles | [O-][N+](c(cc1)cc(/C=N\NC(CCC(NCc2ccccc2)=O)=O)c1Cl)=O |
| InChI | InChI=1S/C18H17ClN4O4/c19-16-7-6-15(23(26)27)10-14(16)12-21-22-18(25)9-8-17(24)20-11-13-4-2-1-3-5-13/h1-7,10,12H,8-9,11H2,(H,20,24)(H,22,25) |
| InChIK | RLJRKMWIFCNVBE-UHFFFAOYSA-N |
| TotalMolweight | 388.81 |
| Molweight | 388.81 |
| MonoisotopicMass | 388.093833 |
| CLogP | 2.4465 |
| CLogS | -5.077 |
| H Acceptors | 8 |
| H Donors | 2 |
| TotalSurfaceArea | 296.57 |
| Relative PSA | 0.30661 |
| PolarSurfaceArea | 116.38 |
| Druglikeness | -1.0833 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro; acyl-hydrazone; imine/hydrazone of aldehyde |
| Shape Index | 0.66667 |
| Fragments | 1 |
| Non HAtoms | 27 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| Rotatable Bond | 8 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 4 |
| Symmetricatoms | 2 |
| Amides | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - N-benzyl-N'-[(Z)-(2-chloro-5-nitrophenyl)methylideneamino]butanediamide | 2 - N-benzyl-N'-[(Z)-(2-chloro-5-nitrophenyl)methylideneamino]butanediamide
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