2-[(Z)-[[2-[(4-bromophenyl)sulfonyl-cyclohexylamino]acetyl]hydrazinylidene]methyl]benzoic acid
Formula:C22H24N3O5BrS
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
2-[(Z)-[[2-[(4-bromophenyl)sulfonyl-cyclohexylamino]acetyl]hydrazinylidene]methyl]benzoic acid is not a drug-like molecule.
| MolName | 2-[(Z)-[[2-[(4-bromophenyl)sulfonyl-cyclohexylamino]acetyl]hydrazinylidene]methyl]benzoic acid |
| MolecularFormula | C22H24N3O5BrS |
| Smiles | OC(c1c(/C=N\NC(CN(C2CCCCC2)S(c(cc2)ccc2Br)(=O)=O)=O)cccc1)=O |
| InChI | InChI=1S/C22H24BrN3O5S/c23-17-10-12-19(13-11-17)32(30,31)26(18-7-2-1-3-8-18)15-21(27)25-24-14-16-6-4-5-9-20(16)22(28)29/h4-6,9-14,18H,1-3,7-8,15H2,(H,25,27)(H,28,29) |
| InChIK | ASMKZFQJFKVQGL-UHFFFAOYSA-N |
| TotalMolweight | 522.419 |
| Molweight | 522.419 |
| MonoisotopicMass | 521.062003 |
| CLogP | 3.8311 |
| CLogS | -5.043 |
| H Acceptors | 8 |
| H Donors | 2 |
| TotalSurfaceArea | 350.16 |
| Relative PSA | 0.26925 |
| PolarSurfaceArea | 124.52 |
| Druglikeness | -6.4232 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | acyl-hydrazone; imine/hydrazone of aldehyde |
| Shape Index | 0.5 |
| Fragments | 1 |
| Non HAtoms | 32 |
| NonCHAtoms | 10 |
| Electronegative Atoms | 10 |
| Rotatable Bond | 7 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 9 |
| Symmetricatoms | 5 |
| Amides | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - 2-[(Z)-[[2-[(4-bromophenyl)sulfonyl-cyclohexylamino]acetyl]hydrazinylidene]methyl]benzoic acid | 2 - 2-[(Z)-[[2-[(4-bromophenyl)sulfonyl-cyclohexylamino]acetyl]hydrazinylidene]methyl]benzoic acid
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