1-[3-nitro-4-[(2Z)-2-[[2-(trifluoromethyl)phenyl]methylidene]hydrazinyl]phenyl]sulfonylpiperidine-4-carboxylic acid
Formula:C20H19N4O6F3S
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
1-[3-nitro-4-[(2Z)-2-[[2-(trifluoromethyl)phenyl]methylidene]hydrazinyl]phenyl]sulfonylpiperidine-4-carboxylic acid is not a drug-like molecule.
| MolName | 1-[3-nitro-4-[(2Z)-2-[[2-(trifluoromethyl)phenyl]methylidene]hydrazinyl]phenyl]sulfonylpiperidine-4-carboxylic acid |
| MolecularFormula | C20H19N4O6F3S |
| Smiles | [O-][N+](c(cc(cc1)S(N(CC2)CCC2C(O)=O)(=O)=O)c1N/N=C\c1c(C(F)(F)F)cccc1)=O |
| InChI | InChI=1S/C20H19F3N4O6S/c21-20(22,23)16-4-2-1-3-14(16)12-24-25-17-6-5-15(11-18(17)27(30)31)34(32,33)26-9-7-13(8-10-26)19(28)29/h1-6,11-13,25H,7-10H2,(H,28,29) |
| InChIK | RGSACDMNHXUKMD-UHFFFAOYSA-N |
| TotalMolweight | 500.453 |
| Molweight | 500.453 |
| MonoisotopicMass | 500.09774 |
| CLogP | 3.9674 |
| CLogS | -4.117 |
| H Acceptors | 10 |
| H Donors | 2 |
| TotalSurfaceArea | 339.39 |
| Relative PSA | 0.329 |
| PolarSurfaceArea | 153.27 |
| Druglikeness | -12.725 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro; imine/hydrazone of aldehyde |
| Shape Index | 0.52941 |
| Fragments | 1 |
| Non HAtoms | 34 |
| NonCHAtoms | 14 |
| Electronegative Atoms | 14 |
| Rotatable Bond | 7 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 9 |
| Symmetricatoms | 5 |
| Amides | 1 |
| AcidicOxygens | 2 |
| StereoCon |
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1 - 1-[3-nitro-4-[(2Z)-2-[[2-(trifluoromethyl)phenyl]methylidene]hydrazinyl]phenyl]sulfonylpiperidine-4-carboxylic acid | 2 - 1-[3-nitro-4-[(2Z)-2-[[2-(trifluoromethyl)phenyl]methylidene]hydrazinyl]phenyl]sulfonylpiperidine-4-carboxylic acid
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