4-[(Z)-[[2-(cyclohexylamino)-2-oxoacetyl]hydrazinylidene]methyl]benzoic acid
Formula:C16H19N3O4
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
4-[(Z)-[[2-(cyclohexylamino)-2-oxoacetyl]hydrazinylidene]methyl]benzoic acid is a drug-like molecule.
| MolName | 4-[(Z)-[[2-(cyclohexylamino)-2-oxoacetyl]hydrazinylidene]methyl]benzoic acid |
| MolecularFormula | C16H19N3O4 |
| Smiles | OC(c1ccc(/C=N\NC(C(NC2CCCCC2)=O)=O)cc1)=O |
| InChI | InChI=1S/C16H19N3O4/c20-14(18-13-4-2-1-3-5-13)15(21)19-17-10-11-6-8-12(9-7-11)16(22)23/h6-10,13H,1-5H2,(H,18,20)(H,19,21)(H,22,23) |
| InChIK | SBMJWWIBJCNAHG-UHFFFAOYSA-N |
| TotalMolweight | 317.344 |
| Molweight | 317.344 |
| MonoisotopicMass | 317.137557 |
| CLogP | 1.476 |
| CLogS | -3.605 |
| H Acceptors | 7 |
| H Donors | 3 |
| TotalSurfaceArea | 248.34 |
| Relative PSA | 0.34892 |
| PolarSurfaceArea | 107.86 |
| Druglikeness | -0.72328 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | acyl-hydrazone; imine/hydrazone of aldehyde; limit! oxal-diamide |
| Shape Index | 0.69565 |
| Fragments | 1 |
| Non HAtoms | 23 |
| NonCHAtoms | 7 |
| Electronegative Atoms | 7 |
| Rotatable Bond | 5 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 1 |
| Aromatic Atoms | 6 |
| Sp3Atoms | 7 |
| Symmetricatoms | 4 |
| Amides | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - 4-[(Z)-[[2-(cyclohexylamino)-2-oxoacetyl]hydrazinylidene]methyl]benzoic acid | 2 - 4-[(Z)-[[2-(cyclohexylamino)-2-oxoacetyl]hydrazinylidene]methyl]benzoic acid
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