4-[(Z)-[[2-(3-bromophenoxy)acetyl]hydrazinylidene]methyl]benzoic acid
Formula:C16H13N2O4Br
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
4-[(Z)-[[2-(3-bromophenoxy)acetyl]hydrazinylidene]methyl]benzoic acid is a drug-like molecule.
| MolName | 4-[(Z)-[[2-(3-bromophenoxy)acetyl]hydrazinylidene]methyl]benzoic acid |
| MolecularFormula | C16H13N2O4Br |
| Smiles | OC(c1ccc(/C=N\NC(COc2cccc(Br)c2)=O)cc1)=O |
| InChI | InChI=1S/C16H13BrN2O4/c17-13-2-1-3-14(8-13)23-10-15(20)19-18-9-11-4-6-12(7-5-11)16(21)22/h1-9H,10H2,(H,19,20)(H,21,22) |
| InChIK | WJHOFXZNGXDOON-UHFFFAOYSA-N |
| TotalMolweight | 377.193 |
| Molweight | 377.193 |
| MonoisotopicMass | 376.005869 |
| CLogP | 2.9868 |
| CLogS | -4.348 |
| H Acceptors | 6 |
| H Donors | 2 |
| TotalSurfaceArea | 253.48 |
| Relative PSA | 0.28464 |
| PolarSurfaceArea | 87.99 |
| Druglikeness | 2.2297 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | acyl-hydrazone; imine/hydrazone of aldehyde |
| Shape Index | 0.69565 |
| Fragments | 1 |
| Non HAtoms | 23 |
| NonCHAtoms | 7 |
| Electronegative Atoms | 7 |
| Rotatable Bond | 6 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 3 |
| Symmetricatoms | 2 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - 4-[(Z)-[[2-(3-bromophenoxy)acetyl]hydrazinylidene]methyl]benzoic acid | 2 - 4-[(Z)-[[2-(3-bromophenoxy)acetyl]hydrazinylidene]methyl]benzoic acid
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