4-bromo-N-[(Z)-[(E)-3-(2-nitrophenyl)prop-2-enylidene]amino]benzamide
Formula:C16H12N3O3Br
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
4-bromo-N-[(Z)-[(E)-3-(2-nitrophenyl)prop-2-enylidene]amino]benzamide is a drug-like molecule.
| MolName | 4-bromo-N-[(Z)-[(E)-3-(2-nitrophenyl)prop-2-enylidene]amino]benzamide |
| MolecularFormula | C16H12N3O3Br |
| Smiles | [O-][N+](c1c(/C=C/C=N\NC(c(cc2)ccc2Br)=O)cccc1)=O |
| InChI | InChI=1S/C16H12BrN3O3/c17-14-9-7-13(8-10-14)16(21)19-18-11-3-5-12-4-1-2-6-15(12)20(22)23/h1-11H,(H,19,21) |
| InChIK | AKWQVWFNRALNBU-UHFFFAOYSA-N |
| TotalMolweight | 374.193 |
| Molweight | 374.193 |
| MonoisotopicMass | 373.006203 |
| CLogP | 3.0235 |
| CLogS | -5.307 |
| H Acceptors | 6 |
| H Donors | 1 |
| TotalSurfaceArea | 255.79 |
| Relative PSA | 0.25971 |
| PolarSurfaceArea | 87.28 |
| Druglikeness | -2.5095 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro; acyl-hydrazone; imine/hydrazone of aldehyde |
| Shape Index | 0.65217 |
| Fragments | 1 |
| Non HAtoms | 23 |
| NonCHAtoms | 7 |
| Electronegative Atoms | 7 |
| Rotatable Bond | 5 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 1 |
| Symmetricatoms | 2 |
| AcidicOxygens | 1 |
| StereoCon |
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