4-[(Z)-[[2-(cycloheptylamino)-2-oxoacetyl]hydrazinylidene]methyl]benzoic acid
Formula:C17H21N3O4
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
4-[(Z)-[[2-(cycloheptylamino)-2-oxoacetyl]hydrazinylidene]methyl]benzoic acid is a drug-like molecule.
| MolName | 4-[(Z)-[[2-(cycloheptylamino)-2-oxoacetyl]hydrazinylidene]methyl]benzoic acid |
| MolecularFormula | C17H21N3O4 |
| Smiles | OC(c1ccc(/C=N\NC(C(NC2CCCCCC2)=O)=O)cc1)=O |
| InChI | InChI=1S/C17H21N3O4/c21-15(19-14-5-3-1-2-4-6-14)16(22)20-18-11-12-7-9-13(10-8-12)17(23)24/h7-11,14H,1-6H2,(H,19,21)(H,20,22)(H,23,24) |
| InChIK | ROYNZVCKUWCSMH-UHFFFAOYSA-N |
| TotalMolweight | 331.371 |
| Molweight | 331.371 |
| MonoisotopicMass | 331.153207 |
| CLogP | 1.818 |
| CLogS | -3.875 |
| H Acceptors | 7 |
| H Donors | 3 |
| TotalSurfaceArea | 262.1 |
| Relative PSA | 0.3306 |
| PolarSurfaceArea | 107.86 |
| Druglikeness | -0.72105 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | acyl-hydrazone; imine/hydrazone of aldehyde; limit! oxal-diamide |
| Shape Index | 0.66667 |
| Fragments | 1 |
| Non HAtoms | 24 |
| NonCHAtoms | 7 |
| Electronegative Atoms | 7 |
| Rotatable Bond | 5 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 1 |
| Aromatic Atoms | 6 |
| Sp3Atoms | 8 |
| Symmetricatoms | 5 |
| Amides | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - 4-[(Z)-[[2-(cycloheptylamino)-2-oxoacetyl]hydrazinylidene]methyl]benzoic acid | 2 - 4-[(Z)-[[2-(cycloheptylamino)-2-oxoacetyl]hydrazinylidene]methyl]benzoic acid
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