(E)-2-cyano-3-[2-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]prop-2-enethioamide
Formula:C17H10N3O3F3S
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(E)-2-cyano-3-[2-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]prop-2-enethioamide is a drug-like molecule.
| MolName | (E)-2-cyano-3-[2-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]prop-2-enethioamide |
| MolecularFormula | C17H10N3O3F3S |
| Smiles | NC(/C(/C#N)=C/c(cccc1)c1Oc(ccc(C(F)(F)F)c1)c1[N+]([O-])=O)=S |
| InChI | InChI=1S/C17H10F3N3O3S/c18-17(19,20)12-5-6-15(13(8-12)23(24)25)26-14-4-2-1-3-10(14)7-11(9-21)16(22)27/h1-8H,(H2,22,27) |
| InChIK | RIQUDTQWIPTXSG-UHFFFAOYSA-N |
| TotalMolweight | 393.344 |
| Molweight | 393.344 |
| MonoisotopicMass | 393.039496 |
| CLogP | 2.7234 |
| CLogS | -6.819 |
| H Acceptors | 6 |
| H Donors | 1 |
| TotalSurfaceArea | 283.8 |
| Relative PSA | 0.34267 |
| PolarSurfaceArea | 136.95 |
| Druglikeness | -17.364 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | twice activated DB; aromatic nitro; thio-amide/urea |
| Shape Index | 0.48148 |
| Fragments | 1 |
| Non HAtoms | 27 |
| NonCHAtoms | 10 |
| Electronegative Atoms | 10 |
| Rotatable Bond | 6 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 4 |
| Symmetricatoms | 2 |
| AcidicOxygens | 1 |
| StereoCon |
Click to Load Molecule:
1 - (E)-2-cyano-3-[2-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]prop-2-enethioamide | 2 - (E)-2-cyano-3-[2-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]prop-2-enethioamide
Spacefill |
Wire |
Ball & Stick |
Iso-vdw |
Opaque |
Dot Surface |
Mep |
Translucent |
Spin |
Label On |
Off