2-[(Z)-[[3-(1,2-dihydroacenaphthylen-5-yl)-1H-pyrazole-5-carbonyl]hydrazinylidene]methyl]benzoate
Formula:C24H17N4O3
Mutagenic:low
Tumorigenic:high
Reproductive Effective:none
2-[(Z)-[[3-(1,2-dihydroacenaphthylen-5-yl)-1H-pyrazole-5-carbonyl]hydrazinylidene]methyl]benzoate is a drug-like molecule.
| MolName | 2-[(Z)-[[3-(1,2-dihydroacenaphthylen-5-yl)-1H-pyrazole-5-carbonyl]hydrazinylidene]methyl]benzoate |
| MolecularFormula | C24H17N4O3 |
| Smiles | [O-]C(c1c(/C=N\NC(c2cc(-c3ccc(CC4)c5c4cccc35)n[nH]2)=O)cccc1)=O |
| InChI | InChI=1S/C24H18N4O3/c29-23(28-25-13-16-4-1-2-6-17(16)24(30)31)21-12-20(26-27-21)18-11-10-15-9-8-14-5-3-7-19(18)22(14)15/h1-7,10-13H,8-9H2,(H,26,27)(H,28,29)(H,30,31)/p-1 |
| InChIK | HJNZMYNXBFGWLF-UHFFFAOYSA-M |
| TotalMolweight | 409.424 |
| Molweight | 409.424 |
| MonoisotopicMass | 409.130066 |
| CLogP | 1.9757 |
| CLogS | -6.267 |
| H Acceptors | 7 |
| H Donors | 2 |
| TotalSurfaceArea | 308.98 |
| Relative PSA | 0.28575 |
| PolarSurfaceArea | 110.27 |
| Druglikeness | 4.5248 |
| Mutagenic | low |
| Tumorigenic | high |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | acyl-hydrazone; imine/hydrazone of aldehyde |
| Shape Index | 0.51613 |
| 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 |
| Aromatic Nitrogens | 2 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - 2-[(Z)-[[3-(1,2-dihydroacenaphthylen-5-yl)-1H-pyrazole-5-carbonyl]hydrazinylidene]methyl]benzoate | 2 - 2-[(Z)-[[3-(1,2-dihydroacenaphthylen-5-yl)-1H-pyrazole-5-carbonyl]hydrazinylidene]methyl]benzoate
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