3-[(2Z)-2-[(Z)-2-bromo-3-phenylprop-2-enylidene]hydrazinyl]benzoic acid
Formula:C16H13N2O2Br
Mutagenic:high
Tumorigenic:low
Reproductive Effective:none
3-[(2Z)-2-[(Z)-2-bromo-3-phenylprop-2-enylidene]hydrazinyl]benzoic acid is a drug-like molecule.
| MolName | 3-[(2Z)-2-[(Z)-2-bromo-3-phenylprop-2-enylidene]hydrazinyl]benzoic acid |
| MolecularFormula | C16H13N2O2Br |
| Smiles | OC(c1cccc(N/N=C\C(\Br)=C\c2ccccc2)c1)=O |
| InChI | InChI=1S/C16H13BrN2O2/c17-14(9-12-5-2-1-3-6-12)11-18-19-15-8-4-7-13(10-15)16(20)21/h1-11,19H,(H,20,21) |
| InChIK | BXAOOMQJQHCHLU-UHFFFAOYSA-N |
| TotalMolweight | 345.195 |
| Molweight | 345.195 |
| MonoisotopicMass | 344.016039 |
| CLogP | 4.9369 |
| CLogS | -4.287 |
| H Acceptors | 4 |
| H Donors | 2 |
| TotalSurfaceArea | 236.68 |
| Relative PSA | 0.2075 |
| PolarSurfaceArea | 61.69 |
| Druglikeness | -3.1271 |
| Mutagenic | high |
| Tumorigenic | low |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | imine/hydrazone of aldehyde |
| Shape Index | 0.66667 |
| Fragments | 1 |
| Non HAtoms | 21 |
| NonCHAtoms | 5 |
| Electronegative Atoms | 5 |
| 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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