3-[5-[(Z)-[(3-phenyl-1H-pyrazole-5-carbonyl)hydrazinylidene]methyl]furan-2-yl]benzoic acid
Formula:C22H16N4O4
Mutagenic:high
Tumorigenic:high
Reproductive Effective:none
3-[5-[(Z)-[(3-phenyl-1H-pyrazole-5-carbonyl)hydrazinylidene]methyl]furan-2-yl]benzoic acid is a drug-like molecule.
| MolName | 3-[5-[(Z)-[(3-phenyl-1H-pyrazole-5-carbonyl)hydrazinylidene]methyl]furan-2-yl]benzoic acid |
| MolecularFormula | C22H16N4O4 |
| Smiles | OC(c1cc(-c2ccc(/C=N\NC(c3cc(-c4ccccc4)n[nH]3)=O)o2)ccc1)=O |
| InChI | InChI=1S/C22H16N4O4/c27-21(19-12-18(24-25-19)14-5-2-1-3-6-14)26-23-13-17-9-10-20(30-17)15-7-4-8-16(11-15)22(28)29/h1-13H,(H,24,25)(H,26,27)(H,28,29) |
| InChIK | CWWWTTJUBCSOQJ-UHFFFAOYSA-N |
| TotalMolweight | 400.393 |
| Molweight | 400.393 |
| MonoisotopicMass | 400.117156 |
| CLogP | 3.3234 |
| CLogS | -5.569 |
| H Acceptors | 8 |
| H Donors | 3 |
| TotalSurfaceArea | 308.63 |
| Relative PSA | 0.32797 |
| PolarSurfaceArea | 120.58 |
| Druglikeness | 7.2075 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | acyl-hydrazone; imine/hydrazone of aldehyde |
| Shape Index | 0.63333 |
| Fragments | 1 |
| Non HAtoms | 30 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| Rotatable Bond | 6 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 4 |
| Aromatic Atoms | 22 |
| Sp3Atoms | 1 |
| Symmetricatoms | 2 |
| Aromatic Nitrogens | 2 |
| AcidicOxygens | 1 |
| StereoCon |
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