N-[(E)-1H-isothiochromen-4-ylideneamino]-2,6-dinitro-4-(trifluoromethyl)aniline
Formula:C16H11N4O4F3S
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
N-[(E)-1H-isothiochromen-4-ylideneamino]-2,6-dinitro-4-(trifluoromethyl)aniline is a drug-like molecule.
| MolName | N-[(E)-1H-isothiochromen-4-ylideneamino]-2,6-dinitro-4-(trifluoromethyl)aniline |
| MolecularFormula | C16H11N4O4F3S |
| Smiles | [O-][N+](c1cc(C(F)(F)F)cc([N+]([O-])=O)c1N/N=C(/CSC1)\c2c1cccc2)=O |
| InChI | InChI=1S/C16H11F3N4O4S/c17-16(18,19)10-5-13(22(24)25)15(14(6-10)23(26)27)21-20-12-8-28-7-9-3-1-2-4-11(9)12/h1-6,21H,7-8H2 |
| InChIK | NOORFUMGWUJETE-UHFFFAOYSA-N |
| TotalMolweight | 412.347 |
| Molweight | 412.347 |
| MonoisotopicMass | 412.04531 |
| CLogP | 4.1434 |
| CLogS | -6.077 |
| H Acceptors | 8 |
| H Donors | 1 |
| TotalSurfaceArea | 275.76 |
| Relative PSA | 0.36735 |
| PolarSurfaceArea | 141.33 |
| Druglikeness | -10.917 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro |
| Shape Index | 0.46429 |
| Fragments | 1 |
| Non HAtoms | 28 |
| NonCHAtoms | 12 |
| Electronegative Atoms | 12 |
| Rotatable Bond | 5 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 7 |
| Symmetricatoms | 7 |
| AcidicOxygens | 2 |
| StereoCon |
Click to Load Molecule:
1 - N-[(E)-1H-isothiochromen-4-ylideneamino]-2,6-dinitro-4-(trifluoromethyl)aniline | 2 - N-[(E)-1H-isothiochromen-4-ylideneamino]-2,6-dinitro-4-(trifluoromethyl)aniline
Spacefill |
Wire |
Ball & Stick |
Iso-vdw |
Opaque |
Dot Surface |
Mep |
Translucent |
Spin |
Label On |
Off