2-[(Z)-[(3-naphthalen-2-yl-1H-pyrazole-5-carbonyl)hydrazinylidene]methyl]benzoic acid
Formula:C22H16N4O3
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
2-[(Z)-[(3-naphthalen-2-yl-1H-pyrazole-5-carbonyl)hydrazinylidene]methyl]benzoic acid is a drug-like molecule.
| MolName | 2-[(Z)-[(3-naphthalen-2-yl-1H-pyrazole-5-carbonyl)hydrazinylidene]methyl]benzoic acid |
| MolecularFormula | C22H16N4O3 |
| Smiles | OC(c1c(/C=N\NC(c2cc(-c3cc4ccccc4cc3)n[nH]2)=O)cccc1)=O |
| InChI | InChI=1S/C22H16N4O3/c27-21(26-23-13-17-7-3-4-8-18(17)22(28)29)20-12-19(24-25-20)16-10-9-14-5-1-2-6-15(14)11-16/h1-13H,(H,24,25)(H,26,27)(H,28,29) |
| InChIK | KCMROGLQBXEYHS-UHFFFAOYSA-N |
| TotalMolweight | 384.394 |
| Molweight | 384.394 |
| MonoisotopicMass | 384.122241 |
| CLogP | 3.5789 |
| CLogS | -5.715 |
| H Acceptors | 7 |
| H Donors | 3 |
| TotalSurfaceArea | 293.78 |
| Relative PSA | 0.29651 |
| PolarSurfaceArea | 107.44 |
| Druglikeness | 5.4464 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | acyl-hydrazone; imine/hydrazone of aldehyde |
| Shape Index | 0.58621 |
| Fragments | 1 |
| Non HAtoms | 29 |
| NonCHAtoms | 7 |
| Electronegative Atoms | 7 |
| Rotatable Bond | 5 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 4 |
| Aromatic Atoms | 21 |
| Sp3Atoms | 1 |
| Aromatic Nitrogens | 2 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - 2-[(Z)-[(3-naphthalen-2-yl-1H-pyrazole-5-carbonyl)hydrazinylidene]methyl]benzoic acid | 2 - 2-[(Z)-[(3-naphthalen-2-yl-1H-pyrazole-5-carbonyl)hydrazinylidene]methyl]benzoic acid
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