[4-[(Z)-[[2-nitro-4-(trifluoromethyl)phenyl]hydrazinylidene]methyl]phenyl] pyridine-3-carboxylate
Formula:C20H13N4O4F3
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
[4-[(Z)-[[2-nitro-4-(trifluoromethyl)phenyl]hydrazinylidene]methyl]phenyl] pyridine-3-carboxylate is not a drug-like molecule.
| MolName | [4-[(Z)-[[2-nitro-4-(trifluoromethyl)phenyl]hydrazinylidene]methyl]phenyl] pyridine-3-carboxylate |
| MolecularFormula | C20H13N4O4F3 |
| Smiles | [O-][N+](c(cc(C(F)(F)F)cc1)c1N/N=C\c(cc1)ccc1OC(c1cnccc1)=O)=O |
| InChI | InChI=1S/C20H13F3N4O4/c21-20(22,23)15-5-8-17(18(10-15)27(29)30)26-25-11-13-3-6-16(7-4-13)31-19(28)14-2-1-9-24-12-14/h1-12,26H |
| InChIK | OJQTYGFOONJRQU-UHFFFAOYSA-N |
| TotalMolweight | 430.341 |
| Molweight | 430.341 |
| MonoisotopicMass | 430.08889 |
| CLogP | 5.1972 |
| CLogS | -5.062 |
| H Acceptors | 8 |
| H Donors | 1 |
| TotalSurfaceArea | 308.64 |
| Relative PSA | 0.28318 |
| PolarSurfaceArea | 109.4 |
| Druglikeness | -10.568 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro; imine/hydrazone of aldehyde |
| Shape Index | 0.6129 |
| Fragments | 1 |
| Non HAtoms | 31 |
| NonCHAtoms | 11 |
| Electronegative Atoms | 11 |
| Rotatable Bond | 8 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 18 |
| Sp3Atoms | 3 |
| Symmetricatoms | 4 |
| Aromatic Nitrogens | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - [4-[(Z)-[[2-nitro-4-(trifluoromethyl)phenyl]hydrazinylidene]methyl]phenyl] pyridine-3-carboxylate | 2 - [4-[(Z)-[[2-nitro-4-(trifluoromethyl)phenyl]hydrazinylidene]methyl]phenyl] pyridine-3-carboxylate
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