2-[(E)-[[3-(benzylamino)-3-oxopropanoyl]hydrazinylidene]methyl]benzoic acid
Formula:C18H17N3O4
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
2-[(E)-[[3-(benzylamino)-3-oxopropanoyl]hydrazinylidene]methyl]benzoic acid is a drug-like molecule.
| MolName | 2-[(E)-[[3-(benzylamino)-3-oxopropanoyl]hydrazinylidene]methyl]benzoic acid |
| MolecularFormula | C18H17N3O4 |
| Smiles | OC(c1c(/C=N/NC(CC(NCc2ccccc2)=O)=O)cccc1)=O |
| InChI | InChI=1S/C18H17N3O4/c22-16(19-11-13-6-2-1-3-7-13)10-17(23)21-20-12-14-8-4-5-9-15(14)18(24)25/h1-9,12H,10-11H2,(H,19,22)(H,21,23)(H,24,25) |
| InChIK | PCAIZAQCOMFOGD-UHFFFAOYSA-N |
| TotalMolweight | 339.35 |
| Molweight | 339.35 |
| MonoisotopicMass | 339.121907 |
| CLogP | 1.7928 |
| CLogS | -3.624 |
| H Acceptors | 7 |
| H Donors | 3 |
| TotalSurfaceArea | 267.82 |
| Relative PSA | 0.32354 |
| PolarSurfaceArea | 107.86 |
| Druglikeness | 2.2213 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | acyl-hydrazone; imine/hydrazone of aldehyde |
| Shape Index | 0.64 |
| Fragments | 1 |
| Non HAtoms | 25 |
| NonCHAtoms | 7 |
| Electronegative Atoms | 7 |
| Rotatable Bond | 7 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 3 |
| Symmetricatoms | 2 |
| Amides | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - 2-[(E)-[[3-(benzylamino)-3-oxopropanoyl]hydrazinylidene]methyl]benzoic acid | 2 - 2-[(E)-[[3-(benzylamino)-3-oxopropanoyl]hydrazinylidene]methyl]benzoic acid
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