2-[(Z)-[[2,6-bis(trifluoromethyl)benzoyl]hydrazinylidene]methyl]-4-nitrophenolate
Formula:C16H8N3O4F6
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
2-[(Z)-[[2,6-bis(trifluoromethyl)benzoyl]hydrazinylidene]methyl]-4-nitrophenolate is a drug-like molecule.
| MolName | 2-[(Z)-[[2,6-bis(trifluoromethyl)benzoyl]hydrazinylidene]methyl]-4-nitrophenolate |
| MolecularFormula | C16H8N3O4F6 |
| Smiles | [O-]c(cc1)c(/C=N\NC(c2c(C(F)(F)F)cccc2C(F)(F)F)=O)cc1[N+]([O-])=O |
| InChI | InChI=1S/C16H9F6N3O4/c17-15(18,19)10-2-1-3-11(16(20,21)22)13(10)14(27)24-23-7-8-6-9(25(28)29)4-5-12(8)26/h1-7,26H,(H,24,27)/p-1 |
| InChIK | ZNFLQDSTMICACA-UHFFFAOYSA-M |
| TotalMolweight | 420.245 |
| Molweight | 420.245 |
| MonoisotopicMass | 420.0419 |
| CLogP | 2.0529 |
| CLogS | -5.441 |
| H Acceptors | 7 |
| H Donors | 1 |
| TotalSurfaceArea | 277.11 |
| Relative PSA | 0.29126 |
| PolarSurfaceArea | 110.34 |
| Druglikeness | -7.9702 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro; acyl-hydrazone; imine/hydrazone of aldehyde |
| Shape Index | 0.44828 |
| Fragments | 1 |
| Non HAtoms | 29 |
| NonCHAtoms | 13 |
| Electronegative Atoms | 13 |
| Rotatable Bond | 6 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 4 |
| Symmetricatoms | 8 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - 2-[(Z)-[[2,6-bis(trifluoromethyl)benzoyl]hydrazinylidene]methyl]-4-nitrophenolate | 2 - 2-[(Z)-[[2,6-bis(trifluoromethyl)benzoyl]hydrazinylidene]methyl]-4-nitrophenolate
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