N-[(Z)-(3-bromophenyl)methylideneamino]-4-nitroaniline
Formula:C13H10N3O2Br
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
N-[(Z)-(3-bromophenyl)methylideneamino]-4-nitroaniline is a drug-like molecule.
| MolName | N-[(Z)-(3-bromophenyl)methylideneamino]-4-nitroaniline |
| MolecularFormula | C13H10N3O2Br |
| Smiles | [O-][N+](c(cc1)ccc1N/N=C\c1cccc(Br)c1)=O |
| InChI | InChI=1S/C13H10BrN3O2/c14-11-3-1-2-10(8-11)9-15-16-12-4-6-13(7-5-12)17(18)19/h1-9,16H |
| InChIK | PCLZELKHPODGSR-UHFFFAOYSA-N |
| TotalMolweight | 320.145 |
| Molweight | 320.145 |
| MonoisotopicMass | 318.995638 |
| CLogP | 4.6445 |
| CLogS | -4.443 |
| H Acceptors | 5 |
| H Donors | 1 |
| TotalSurfaceArea | 211.54 |
| Relative PSA | 0.25239 |
| PolarSurfaceArea | 70.21 |
| Druglikeness | -4.9221 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro; imine/hydrazone of aldehyde |
| Shape Index | 0.68421 |
| Fragments | 1 |
| Non HAtoms | 19 |
| NonCHAtoms | 6 |
| Electronegative Atoms | 6 |
| Rotatable Bond | 4 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 1 |
| Symmetricatoms | 2 |
| AcidicOxygens | 1 |
| StereoCon |
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