4-chloro-2-nitro-6-[(Z)-[[2-(trifluoromethyl)phenyl]carbamothioylhydrazinylidene]methyl]phenolate
Formula:C15H9N4O3ClF3S
Mutagenic:high
Tumorigenic:none
Reproductive Effective:high
4-chloro-2-nitro-6-[(Z)-[[2-(trifluoromethyl)phenyl]carbamothioylhydrazinylidene]methyl]phenolate is a drug-like molecule.
| MolName | 4-chloro-2-nitro-6-[(Z)-[[2-(trifluoromethyl)phenyl]carbamothioylhydrazinylidene]methyl]phenolate |
| MolecularFormula | C15H9N4O3ClF3S |
| Smiles | [O-]c(c(/C=N\NC(Nc1c(C(F)(F)F)cccc1)=S)cc(Cl)c1)c1[N+]([O-])=O |
| InChI | InChI=1S/C15H10ClF3N4O3S/c16-9-5-8(13(24)12(6-9)23(25)26)7-20-22-14(27)21-11-4-2-1-3-10(11)15(17,18)19/h1-7,24H,(H2,21,22,27)/p-1 |
| InChIK | ZBUSFOHSRRJEFT-UHFFFAOYSA-M |
| TotalMolweight | 417.774 |
| Molweight | 417.774 |
| MonoisotopicMass | 417.003597 |
| CLogP | 2.2012 |
| CLogS | -5.999 |
| H Acceptors | 7 |
| H Donors | 2 |
| TotalSurfaceArea | 289.49 |
| Relative PSA | 0.37006 |
| PolarSurfaceArea | 137.39 |
| Druglikeness | -10.158 |
| Mutagenic | high |
| Tumorigenic | none |
| Reproductive Effective | high |
| Irritant | none |
| Nasty Functions | aromatic nitro; imine/hydrazone of aldehyde; thio-amide/urea |
| Shape Index | 0.51852 |
| Fragments | 1 |
| Non HAtoms | 27 |
| NonCHAtoms | 12 |
| Electronegative Atoms | 12 |
| Rotatable Bond | 5 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 4 |
| Symmetricatoms | 2 |
| AcidicOxygens | 1 |
| StereoCon |
Click to Load Molecule:
1 - 4-chloro-2-nitro-6-[(Z)-[[2-(trifluoromethyl)phenyl]carbamothioylhydrazinylidene]methyl]phenolate | 2 - 4-chloro-2-nitro-6-[(Z)-[[2-(trifluoromethyl)phenyl]carbamothioylhydrazinylidene]methyl]phenolate
Spacefill |
Wire |
Ball & Stick |
Iso-vdw |
Opaque |
Dot Surface |
Mep |
Translucent |
Spin |
Label On |
Off