4-[(2Z)-2-[(1-phenylpyrrol-2-yl)methylidene]hydrazinyl]benzoic acid
Formula:C18H15N3O2
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
4-[(2Z)-2-[(1-phenylpyrrol-2-yl)methylidene]hydrazinyl]benzoic acid is a drug-like molecule.
| MolName | 4-[(2Z)-2-[(1-phenylpyrrol-2-yl)methylidene]hydrazinyl]benzoic acid |
| MolecularFormula | C18H15N3O2 |
| Smiles | OC(c(cc1)ccc1N/N=C\c1cccn1-c1ccccc1)=O |
| InChI | InChI=1S/C18H15N3O2/c22-18(23)14-8-10-15(11-9-14)20-19-13-17-7-4-12-21(17)16-5-2-1-3-6-16/h1-13,20H,(H,22,23) |
| InChIK | FIQJHRMVHYJVRX-UHFFFAOYSA-N |
| TotalMolweight | 305.336 |
| Molweight | 305.336 |
| MonoisotopicMass | 305.116427 |
| CLogP | 4.5649 |
| CLogS | -5.499 |
| H Acceptors | 5 |
| H Donors | 2 |
| TotalSurfaceArea | 242.3 |
| Relative PSA | 0.23104 |
| PolarSurfaceArea | 66.62 |
| Druglikeness | 3.4513 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | imine/hydrazone of aldehyde |
| Shape Index | 0.65217 |
| Fragments | 1 |
| Non HAtoms | 23 |
| NonCHAtoms | 5 |
| Electronegative Atoms | 5 |
| Rotatable Bond | 5 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 17 |
| Sp3Atoms | 1 |
| Symmetricatoms | 4 |
| Aromatic Nitrogens | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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