[(E)-(3-nitrophenyl)methylideneamino] 4-bromobenzoate
Formula:C14H9N2O4Br
Mutagenic:high
Tumorigenic:high
Reproductive Effective:none
[(E)-(3-nitrophenyl)methylideneamino] 4-bromobenzoate is a drug-like molecule.
| MolName | [(E)-(3-nitrophenyl)methylideneamino] 4-bromobenzoate |
| MolecularFormula | C14H9N2O4Br |
| Smiles | [O-][N+](c1cccc(/C=N/OC(c(cc2)ccc2Br)=O)c1)=O |
| InChI | InChI=1S/C14H9BrN2O4/c15-12-6-4-11(5-7-12)14(18)21-16-9-10-2-1-3-13(8-10)17(19)20/h1-9H |
| InChIK | XHWVWXBXCDBJKG-UHFFFAOYSA-N |
| TotalMolweight | 349.139 |
| Molweight | 349.139 |
| MonoisotopicMass | 347.974569 |
| CLogP | 3.7217 |
| CLogS | -5.065 |
| H Acceptors | 6 |
| TotalSurfaceArea | 227.83 |
| Relative PSA | 0.28517 |
| PolarSurfaceArea | 84.48 |
| Druglikeness | -10.277 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro |
| Shape Index | 0.66667 |
| Fragments | 1 |
| Non HAtoms | 21 |
| NonCHAtoms | 7 |
| Electronegative Atoms | 7 |
| Rotatable Bond | 5 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 2 |
| Symmetricatoms | 2 |
| AcidicOxygens | 1 |
| StereoCon |
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