5-[(2Z)-2-[(Z)-2-bromo-3-phenylprop-2-enylidene]hydrazinyl]-2-chlorobenzoate
Formula:C16H11N2O2BrCl
Mutagenic:high
Tumorigenic:low
Reproductive Effective:none
5-[(2Z)-2-[(Z)-2-bromo-3-phenylprop-2-enylidene]hydrazinyl]-2-chlorobenzoate is a drug-like molecule.
| MolName | 5-[(2Z)-2-[(Z)-2-bromo-3-phenylprop-2-enylidene]hydrazinyl]-2-chlorobenzoate |
| MolecularFormula | C16H11N2O2BrCl |
| Smiles | [O-]C(c(cc(cc1)N/N=C\C(\Br)=C\c2ccccc2)c1Cl)=O |
| InChI | InChI=1S/C16H12BrClN2O2/c17-12(8-11-4-2-1-3-5-11)10-19-20-13-6-7-15(18)14(9-13)16(21)22/h1-10,20H,(H,21,22)/p-1 |
| InChIK | XDJQMQQBCGMESE-UHFFFAOYSA-M |
| TotalMolweight | 378.632 |
| Molweight | 378.632 |
| MonoisotopicMass | 376.969241 |
| CLogP | 3.4669 |
| CLogS | -5.023 |
| H Acceptors | 4 |
| H Donors | 1 |
| TotalSurfaceArea | 253.28 |
| Relative PSA | 0.19855 |
| PolarSurfaceArea | 64.52 |
| Druglikeness | -2.8085 |
| Mutagenic | high |
| Tumorigenic | low |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | imine/hydrazone of aldehyde |
| Shape Index | 0.63636 |
| Fragments | 1 |
| Non HAtoms | 22 |
| NonCHAtoms | 6 |
| Electronegative Atoms | 6 |
| 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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1 - 5-[(2Z)-2-[(Z)-2-bromo-3-phenylprop-2-enylidene]hydrazinyl]-2-chlorobenzoate | 2 - 5-[(2Z)-2-[(Z)-2-bromo-3-phenylprop-2-enylidene]hydrazinyl]-2-chlorobenzoate
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