4-[(2Z)-2-[(Z)-2-bromo-3-phenylprop-2-enylidene]hydrazinyl]benzoate
Formula:C16H12N2O2Br
Mutagenic:high
Tumorigenic:low
Reproductive Effective:none
4-[(2Z)-2-[(Z)-2-bromo-3-phenylprop-2-enylidene]hydrazinyl]benzoate is a drug-like molecule.
| MolName | 4-[(2Z)-2-[(Z)-2-bromo-3-phenylprop-2-enylidene]hydrazinyl]benzoate |
| MolecularFormula | C16H12N2O2Br |
| Smiles | [O-]C(c(cc1)ccc1N/N=C\C(\Br)=C\c1ccccc1)=O |
| InChI | InChI=1S/C16H13BrN2O2/c17-14(10-12-4-2-1-3-5-12)11-18-19-15-8-6-13(7-9-15)16(20)21/h1-11,19H,(H,20,21)/p-1 |
| InChIK | IUDAOHGNPUJUAD-UHFFFAOYSA-M |
| TotalMolweight | 344.187 |
| Molweight | 344.187 |
| MonoisotopicMass | 343.008214 |
| CLogP | 2.8609 |
| CLogS | -4.287 |
| H Acceptors | 4 |
| H Donors | 1 |
| TotalSurfaceArea | 237.86 |
| Relative PSA | 0.21143 |
| PolarSurfaceArea | 64.52 |
| Druglikeness | -2.8522 |
| Mutagenic | high |
| Tumorigenic | low |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | imine/hydrazone of aldehyde |
| Shape Index | 0.71429 |
| 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 | 4 |
| AcidicOxygens | 1 |
| StereoCon |
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