10-[(E)-2-[4-(trifluoromethoxy)anilino]ethenyl]-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene-5-carbonitrile
Formula:C19H11N6OF3
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
10-[(E)-2-[4-(trifluoromethoxy)anilino]ethenyl]-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene-5-carbonitrile is a drug-like molecule.
| MolName | 10-[(E)-2-[4-(trifluoromethoxy)anilino]ethenyl]-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene-5-carbonitrile |
| MolecularFormula | C19H11N6OF3 |
| Smiles | N#Cc1c2ncc(c(/C=C/Nc(cc3)ccc3OC(F)(F)F)ncc3)c3n2nc1 |
| InChI | InChI=1S/C19H11F3N6O/c20-19(21,22)29-14-3-1-13(2-4-14)24-7-5-16-15-11-26-18-12(9-23)10-27-28(18)17(15)6-8-25-16/h1-8,10-11,24H |
| InChIK | LECBDJRPPMAYLU-UHFFFAOYSA-N |
| TotalMolweight | 396.331 |
| Molweight | 396.331 |
| MonoisotopicMass | 396.094643 |
| CLogP | 2.2446 |
| CLogS | -6.046 |
| H Acceptors | 7 |
| H Donors | 1 |
| TotalSurfaceArea | 288.28 |
| Relative PSA | 0.26322 |
| PolarSurfaceArea | 88.13 |
| Druglikeness | -8.826 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.62069 |
| Fragments | 1 |
| Non HAtoms | 29 |
| NonCHAtoms | 10 |
| Electronegative Atoms | 10 |
| Rotatable Bond | 5 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 4 |
| Aromatic Atoms | 19 |
| Sp3Atoms | 2 |
| Symmetricatoms | 4 |
| Aromatic Nitrogens | 4 |
| BasicNitrogens | 1 |
| StereoCon |
Click to Load Molecule:
1 - 10-[(E)-2-[4-(trifluoromethoxy)anilino]ethenyl]-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene-5-carbonitrile | 2 - 10-[(E)-2-[4-(trifluoromethoxy)anilino]ethenyl]-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene-5-carbonitrile
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