4-[(Z)-[[2-(azepan-1-yl)-2-oxoacetyl]hydrazinylidene]methyl]benzoic acid
Formula:C16H19N3O4
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
4-[(Z)-[[2-(azepan-1-yl)-2-oxoacetyl]hydrazinylidene]methyl]benzoic acid is a drug-like molecule.
| MolName | 4-[(Z)-[[2-(azepan-1-yl)-2-oxoacetyl]hydrazinylidene]methyl]benzoic acid |
| MolecularFormula | C16H19N3O4 |
| Smiles | OC(c1ccc(/C=N\NC(C(N2CCCCCC2)=O)=O)cc1)=O |
| InChI | InChI=1S/C16H19N3O4/c20-14(15(21)19-9-3-1-2-4-10-19)18-17-11-12-5-7-13(8-6-12)16(22)23/h5-8,11H,1-4,9-10H2,(H,18,20)(H,22,23) |
| InChIK | JPYPREZVTRQULJ-UHFFFAOYSA-N |
| TotalMolweight | 317.344 |
| Molweight | 317.344 |
| MonoisotopicMass | 317.137557 |
| CLogP | 1.6618 |
| CLogS | -2.895 |
| H Acceptors | 7 |
| H Donors | 2 |
| TotalSurfaceArea | 248.44 |
| Relative PSA | 0.31694 |
| PolarSurfaceArea | 99.07 |
| Druglikeness | 0.84135 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | acyl-hydrazone; imine/hydrazone of aldehyde; limit! oxal-diamide |
| Shape Index | 0.65217 |
| Fragments | 1 |
| Non HAtoms | 23 |
| NonCHAtoms | 7 |
| Electronegative Atoms | 7 |
| Rotatable Bond | 4 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 1 |
| Aromatic Atoms | 6 |
| Sp3Atoms | 7 |
| Symmetricatoms | 5 |
| Amides | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - 4-[(Z)-[[2-(azepan-1-yl)-2-oxoacetyl]hydrazinylidene]methyl]benzoic acid | 2 - 4-[(Z)-[[2-(azepan-1-yl)-2-oxoacetyl]hydrazinylidene]methyl]benzoic acid
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