4-[2-[(Z)-[(4-cyano-2-fluorobenzoyl)hydrazinylidene]methyl]pyrrol-1-yl]benzoic acid
Formula:C20H13N4O3F
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
4-[2-[(Z)-[(4-cyano-2-fluorobenzoyl)hydrazinylidene]methyl]pyrrol-1-yl]benzoic acid is a drug-like molecule.
| MolName | 4-[2-[(Z)-[(4-cyano-2-fluorobenzoyl)hydrazinylidene]methyl]pyrrol-1-yl]benzoic acid |
| MolecularFormula | C20H13N4O3F |
| Smiles | N#Cc(cc1)cc(F)c1C(N/N=C\c1cccn1-c(cc1)ccc1C(O)=O)=O |
| InChI | InChI=1S/C20H13FN4O3/c21-18-10-13(11-22)3-8-17(18)19(26)24-23-12-16-2-1-9-25(16)15-6-4-14(5-7-15)20(27)28/h1-10,12H,(H,24,26)(H,27,28) |
| InChIK | OZAGDMHADYDHAL-UHFFFAOYSA-N |
| TotalMolweight | 376.346 |
| Molweight | 376.346 |
| MonoisotopicMass | 376.097169 |
| CLogP | 2.862 |
| CLogS | -7.158 |
| H Acceptors | 7 |
| H Donors | 2 |
| TotalSurfaceArea | 288.11 |
| Relative PSA | 0.28663 |
| PolarSurfaceArea | 107.48 |
| Druglikeness | -0.36168 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | acyl-hydrazone; imine/hydrazone of aldehyde |
| Shape Index | 0.64286 |
| Fragments | 1 |
| Non HAtoms | 28 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| Rotatable Bond | 5 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 17 |
| Sp3Atoms | 1 |
| Symmetricatoms | 2 |
| Aromatic Nitrogens | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - 4-[2-[(Z)-[(4-cyano-2-fluorobenzoyl)hydrazinylidene]methyl]pyrrol-1-yl]benzoic acid | 2 - 4-[2-[(Z)-[(4-cyano-2-fluorobenzoyl)hydrazinylidene]methyl]pyrrol-1-yl]benzoic acid
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