[2-[(Z)-[[2-[3-(trifluoromethyl)phenyl]acetyl]hydrazinylidene]methyl]phenyl] 4-nitrobenzenesulfonate
Formula:C22H16N3O6F3S
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
[2-[(Z)-[[2-[3-(trifluoromethyl)phenyl]acetyl]hydrazinylidene]methyl]phenyl] 4-nitrobenzenesulfonate is not a drug-like molecule.
| MolName | [2-[(Z)-[[2-[3-(trifluoromethyl)phenyl]acetyl]hydrazinylidene]methyl]phenyl] 4-nitrobenzenesulfonate |
| MolecularFormula | C22H16N3O6F3S |
| Smiles | [O-][N+](c(cc1)ccc1S(Oc1c(/C=N\NC(Cc2cc(C(F)(F)F)ccc2)=O)cccc1)(=O)=O)=O |
| InChI | InChI=1S/C22H16F3N3O6S/c23-22(24,25)17-6-3-4-15(12-17)13-21(29)27-26-14-16-5-1-2-7-20(16)34-35(32,33)19-10-8-18(9-11-19)28(30)31/h1-12,14H,13H2,(H,27,29) |
| InChIK | CVDOPMRINOIVDX-UHFFFAOYSA-N |
| TotalMolweight | 507.444 |
| Molweight | 507.444 |
| MonoisotopicMass | 507.071191 |
| CLogP | 4.0053 |
| CLogS | -5.698 |
| H Acceptors | 9 |
| H Donors | 1 |
| TotalSurfaceArea | 352.22 |
| Relative PSA | 0.29814 |
| PolarSurfaceArea | 139.03 |
| Druglikeness | -11.77 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro; acyl-hydrazone; imine/hydrazone of aldehyde |
| Shape Index | 0.57143 |
| Fragments | 1 |
| Non HAtoms | 35 |
| NonCHAtoms | 13 |
| Electronegative Atoms | 13 |
| Rotatable Bond | 9 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 18 |
| Sp3Atoms | 5 |
| Symmetricatoms | 5 |
| AcidicOxygens | 1 |
| StereoCon |
Click to Load Molecule:
1 - [2-[(Z)-[[2-[3-(trifluoromethyl)phenyl]acetyl]hydrazinylidene]methyl]phenyl] 4-nitrobenzenesulfonate | 2 - [2-[(Z)-[[2-[3-(trifluoromethyl)phenyl]acetyl]hydrazinylidene]methyl]phenyl] 4-nitrobenzenesulfonate
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