2-[(Z)-[[2-[(2-bromophenyl)methylsulfanyl]acetyl]hydrazinylidene]methyl]benzoic acid
Formula:C17H15N2O3BrS
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
2-[(Z)-[[2-[(2-bromophenyl)methylsulfanyl]acetyl]hydrazinylidene]methyl]benzoic acid is a drug-like molecule.
| MolName | 2-[(Z)-[[2-[(2-bromophenyl)methylsulfanyl]acetyl]hydrazinylidene]methyl]benzoic acid |
| MolecularFormula | C17H15N2O3BrS |
| Smiles | OC(c1c(/C=N\NC(CSCc(cccc2)c2Br)=O)cccc1)=O |
| InChI | InChI=1S/C17H15BrN2O3S/c18-15-8-4-2-6-13(15)10-24-11-16(21)20-19-9-12-5-1-3-7-14(12)17(22)23/h1-9H,10-11H2,(H,20,21)(H,22,23) |
| InChIK | DPBABITYWXYSDQ-UHFFFAOYSA-N |
| TotalMolweight | 407.287 |
| Molweight | 407.287 |
| MonoisotopicMass | 405.998674 |
| CLogP | 3.6015 |
| CLogS | -5.354 |
| H Acceptors | 5 |
| H Donors | 2 |
| TotalSurfaceArea | 274.73 |
| Relative PSA | 0.28988 |
| PolarSurfaceArea | 104.06 |
| Druglikeness | 2.6872 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | acyl-hydrazone; imine/hydrazone of aldehyde |
| Shape Index | 0.625 |
| Fragments | 1 |
| Non HAtoms | 24 |
| NonCHAtoms | 7 |
| Electronegative Atoms | 7 |
| Rotatable Bond | 7 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 4 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - 2-[(Z)-[[2-[(2-bromophenyl)methylsulfanyl]acetyl]hydrazinylidene]methyl]benzoic acid | 2 - 2-[(Z)-[[2-[(2-bromophenyl)methylsulfanyl]acetyl]hydrazinylidene]methyl]benzoic acid
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