4-chloro-2-nitro-6-[(Z)-[[2-[3-(trifluoromethyl)anilino]acetyl]hydrazinylidene]methyl]phenolate
Formula:C16H11N4O4ClF3
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
4-chloro-2-nitro-6-[(Z)-[[2-[3-(trifluoromethyl)anilino]acetyl]hydrazinylidene]methyl]phenolate is a drug-like molecule.
| MolName | 4-chloro-2-nitro-6-[(Z)-[[2-[3-(trifluoromethyl)anilino]acetyl]hydrazinylidene]methyl]phenolate |
| MolecularFormula | C16H11N4O4ClF3 |
| Smiles | [O-]c(c(/C=N\NC(CNc1cc(C(F)(F)F)ccc1)=O)cc(Cl)c1)c1[N+]([O-])=O |
| InChI | InChI=1S/C16H12ClF3N4O4/c17-11-4-9(15(26)13(6-11)24(27)28)7-22-23-14(25)8-21-12-3-1-2-10(5-12)16(18,19)20/h1-7,21,26H,8H2,(H,23,25)/p-1 |
| InChIK | JKWIHYGCAAYJQR-UHFFFAOYSA-M |
| TotalMolweight | 415.734 |
| Molweight | 415.734 |
| MonoisotopicMass | 415.042092 |
| CLogP | 1.1025 |
| CLogS | -5.221 |
| H Acceptors | 8 |
| H Donors | 2 |
| TotalSurfaceArea | 288.29 |
| Relative PSA | 0.31971 |
| PolarSurfaceArea | 122.37 |
| Druglikeness | -7.302 |
| 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 | 28 |
| NonCHAtoms | 12 |
| Electronegative Atoms | 12 |
| Rotatable Bond | 7 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 4 |
| Symmetricatoms | 2 |
| Amines | 1 |
| Aromatic Amines | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - 4-chloro-2-nitro-6-[(Z)-[[2-[3-(trifluoromethyl)anilino]acetyl]hydrazinylidene]methyl]phenolate | 2 - 4-chloro-2-nitro-6-[(Z)-[[2-[3-(trifluoromethyl)anilino]acetyl]hydrazinylidene]methyl]phenolate
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