4-[(E)-[(4-bromobenzoyl)hydrazinylidene]methyl]benzoic acid
Formula:C15H11N2O3Br
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
4-[(E)-[(4-bromobenzoyl)hydrazinylidene]methyl]benzoic acid is a drug-like molecule.
| MolName | 4-[(E)-[(4-bromobenzoyl)hydrazinylidene]methyl]benzoic acid |
| MolecularFormula | C15H11N2O3Br |
| Smiles | OC(c1ccc(/C=N/NC(c(cc2)ccc2Br)=O)cc1)=O |
| InChI | InChI=1S/C15H11BrN2O3/c16-13-7-5-11(6-8-13)14(19)18-17-9-10-1-3-12(4-2-10)15(20)21/h1-9H,(H,18,19)(H,20,21) |
| InChIK | XZMYLPYGMIJSHJ-UHFFFAOYSA-N |
| TotalMolweight | 347.167 |
| Molweight | 347.167 |
| MonoisotopicMass | 345.995304 |
| CLogP | 3.4119 |
| CLogS | -4.568 |
| H Acceptors | 5 |
| H Donors | 2 |
| TotalSurfaceArea | 229.72 |
| Relative PSA | 0.27055 |
| PolarSurfaceArea | 78.76 |
| Druglikeness | 2.3725 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | acyl-hydrazone; imine/hydrazone of aldehyde |
| Shape Index | 0.71429 |
| Fragments | 1 |
| Non HAtoms | 21 |
| NonCHAtoms | 6 |
| Electronegative Atoms | 6 |
| Rotatable Bond | 4 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 1 |
| Symmetricatoms | 4 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - 4-[(E)-[(4-bromobenzoyl)hydrazinylidene]methyl]benzoic acid | 2 - 4-[(E)-[(4-bromobenzoyl)hydrazinylidene]methyl]benzoic acid
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