4-[(4-bromobenzoyl)amino]-N-[(Z)-(3-nitrophenyl)methylideneamino]benzamide
Formula:C21H15N4O4Br
Mutagenic:low
Tumorigenic:none
Reproductive Effective:none
4-[(4-bromobenzoyl)amino]-N-[(Z)-(3-nitrophenyl)methylideneamino]benzamide is a drug-like molecule.
| MolName | 4-[(4-bromobenzoyl)amino]-N-[(Z)-(3-nitrophenyl)methylideneamino]benzamide |
| MolecularFormula | C21H15N4O4Br |
| Smiles | [O-][N+](c1cccc(/C=N\NC(c(cc2)ccc2NC(c(cc2)ccc2Br)=O)=O)c1)=O |
| InChI | InChI=1S/C21H15BrN4O4/c22-17-8-4-15(5-9-17)20(27)24-18-10-6-16(7-11-18)21(28)25-23-13-14-2-1-3-19(12-14)26(29)30/h1-13H,(H,24,27)(H,25,28) |
| InChIK | NXLILFIEYJATNL-UHFFFAOYSA-N |
| TotalMolweight | 467.278 |
| Molweight | 467.278 |
| MonoisotopicMass | 466.027667 |
| CLogP | 4.1527 |
| CLogS | -6.527 |
| H Acceptors | 8 |
| H Donors | 2 |
| TotalSurfaceArea | 318.26 |
| Relative PSA | 0.28571 |
| PolarSurfaceArea | 116.38 |
| Druglikeness | -2.0761 |
| Mutagenic | low |
| 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 | 30 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| Rotatable Bond | 6 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 18 |
| Sp3Atoms | 1 |
| Symmetricatoms | 4 |
| Amides | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - 4-[(4-bromobenzoyl)amino]-N-[(Z)-(3-nitrophenyl)methylideneamino]benzamide | 2 - 4-[(4-bromobenzoyl)amino]-N-[(Z)-(3-nitrophenyl)methylideneamino]benzamide
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