4-[(4Z)-4-(furan-2-ylmethylidene)-5-oxo-3-phenylpyrazol-1-yl]benzoic acid
Formula:C21H14N2O4
Mutagenic:high
Tumorigenic:none
Reproductive Effective:none
4-[(4Z)-4-(furan-2-ylmethylidene)-5-oxo-3-phenylpyrazol-1-yl]benzoic acid is a drug-like molecule.
| MolName | 4-[(4Z)-4-(furan-2-ylmethylidene)-5-oxo-3-phenylpyrazol-1-yl]benzoic acid |
| MolecularFormula | C21H14N2O4 |
| Smiles | OC(c(cc1)ccc1N(C(/C1=C\c2ccco2)=O)N=C1c1ccccc1)=O |
| InChI | InChI=1S/C21H14N2O4/c24-20-18(13-17-7-4-12-27-17)19(14-5-2-1-3-6-14)22-23(20)16-10-8-15(9-11-16)21(25)26/h1-13H,(H,25,26) |
| InChIK | DPRAAWJDYOMXPN-UHFFFAOYSA-N |
| TotalMolweight | 358.352 |
| Molweight | 358.352 |
| MonoisotopicMass | 358.095358 |
| CLogP | 3.4606 |
| CLogS | -4.526 |
| H Acceptors | 6 |
| H Donors | 1 |
| TotalSurfaceArea | 268.8 |
| Relative PSA | 0.25428 |
| PolarSurfaceArea | 83.11 |
| Druglikeness | 3.8279 |
| Mutagenic | high |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | twice activated DB |
| Shape Index | 0.48148 |
| Fragments | 1 |
| Non HAtoms | 27 |
| NonCHAtoms | 6 |
| Electronegative Atoms | 6 |
| Rotatable Bond | 4 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 17 |
| Sp3Atoms | 1 |
| Symmetricatoms | 4 |
| AcidicOxygens | 1 |
| StereoCon |
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