4-[(Z)-[[3-(1,2-dihydroacenaphthylen-5-yl)-1H-pyrazole-5-carbonyl]hydrazinylidene]methyl]benzoic acid
Formula:C24H18N4O3
Mutagenic:low
Tumorigenic:high
Reproductive Effective:none
4-[(Z)-[[3-(1,2-dihydroacenaphthylen-5-yl)-1H-pyrazole-5-carbonyl]hydrazinylidene]methyl]benzoic acid is a drug-like molecule.
| MolName | 4-[(Z)-[[3-(1,2-dihydroacenaphthylen-5-yl)-1H-pyrazole-5-carbonyl]hydrazinylidene]methyl]benzoic acid |
| MolecularFormula | C24H18N4O3 |
| Smiles | OC(c1ccc(/C=N\NC(c2cc(-c3ccc(CC4)c5c4cccc35)n[nH]2)=O)cc1)=O |
| InChI | InChI=1S/C24H18N4O3/c29-23(28-25-13-14-4-6-17(7-5-14)24(30)31)21-12-20(26-27-21)18-11-10-16-9-8-15-2-1-3-19(18)22(15)16/h1-7,10-13H,8-9H2,(H,26,27)(H,28,29)(H,30,31) |
| InChIK | LASJNALMRRKSKO-UHFFFAOYSA-N |
| TotalMolweight | 410.432 |
| Molweight | 410.432 |
| MonoisotopicMass | 410.137891 |
| CLogP | 4.0517 |
| CLogS | -6.267 |
| H Acceptors | 7 |
| H Donors | 3 |
| TotalSurfaceArea | 307.8 |
| Relative PSA | 0.28301 |
| PolarSurfaceArea | 107.44 |
| Druglikeness | 4.3167 |
| Mutagenic | low |
| Tumorigenic | high |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | acyl-hydrazone; imine/hydrazone of aldehyde |
| Shape Index | 0.58065 |
| Fragments | 1 |
| Non HAtoms | 31 |
| NonCHAtoms | 7 |
| Electronegative Atoms | 7 |
| Rotatable Bond | 5 |
| Rings Closures | 5 |
| Small Rings | 5 |
| Aromatic Rings | 4 |
| Aromatic Atoms | 21 |
| Sp3Atoms | 3 |
| Symmetricatoms | 2 |
| Aromatic Nitrogens | 2 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - 4-[(Z)-[[3-(1,2-dihydroacenaphthylen-5-yl)-1H-pyrazole-5-carbonyl]hydrazinylidene]methyl]benzoic acid | 2 - 4-[(Z)-[[3-(1,2-dihydroacenaphthylen-5-yl)-1H-pyrazole-5-carbonyl]hydrazinylidene]methyl]benzoic acid
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