4-[2-[(Z)-(pyridine-3-carbonylhydrazinylidene)methyl]pyrrol-1-yl]benzoic acid
Formula:C18H14N4O3
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
4-[2-[(Z)-(pyridine-3-carbonylhydrazinylidene)methyl]pyrrol-1-yl]benzoic acid is a drug-like molecule.
| MolName | 4-[2-[(Z)-(pyridine-3-carbonylhydrazinylidene)methyl]pyrrol-1-yl]benzoic acid |
| MolecularFormula | C18H14N4O3 |
| Smiles | OC(c(cc1)ccc1-n1c(/C=N\NC(c2cnccc2)=O)ccc1)=O |
| InChI | InChI=1S/C18H14N4O3/c23-17(14-3-1-9-19-11-14)21-20-12-16-4-2-10-22(16)15-7-5-13(6-8-15)18(24)25/h1-12H,(H,21,23)(H,24,25) |
| InChIK | BANFWVNEOPCOMN-UHFFFAOYSA-N |
| TotalMolweight | 334.334 |
| Molweight | 334.334 |
| MonoisotopicMass | 334.106591 |
| CLogP | 1.9247 |
| CLogS | -5.276 |
| H Acceptors | 7 |
| H Donors | 2 |
| TotalSurfaceArea | 258.81 |
| Relative PSA | 0.30907 |
| PolarSurfaceArea | 96.58 |
| Druglikeness | 5.2583 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | acyl-hydrazone; imine/hydrazone of aldehyde |
| Shape Index | 0.64 |
| Fragments | 1 |
| Non HAtoms | 25 |
| NonCHAtoms | 7 |
| Electronegative Atoms | 7 |
| Rotatable Bond | 5 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 17 |
| Sp3Atoms | 1 |
| Symmetricatoms | 2 |
| Aromatic Nitrogens | 2 |
| AcidicOxygens | 1 |
| StereoCon |
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