(E)-2-(1H-benzimidazol-2-yl)-3-[4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]prop-2-enenitrile
Formula:C23H13N4O3F3
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(E)-2-(1H-benzimidazol-2-yl)-3-[4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]prop-2-enenitrile is a drug-like molecule.
| MolName | (E)-2-(1H-benzimidazol-2-yl)-3-[4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]prop-2-enenitrile |
| MolecularFormula | C23H13N4O3F3 |
| Smiles | N#C/C(/c1nc(cccc2)c2[nH]1)=C\c(cc1)ccc1Oc(ccc(C(F)(F)F)c1)c1[N+]([O-])=O |
| InChI | InChI=1S/C23H13F3N4O3/c24-23(25,26)16-7-10-21(20(12-16)30(31)32)33-17-8-5-14(6-9-17)11-15(13-27)22-28-18-3-1-2-4-19(18)29-22/h1-12H,(H,28,29) |
| InChIK | HOCWIWIJKWYAID-UHFFFAOYSA-N |
| TotalMolweight | 450.375 |
| Molweight | 450.375 |
| MonoisotopicMass | 450.093975 |
| CLogP | 3.9736 |
| CLogS | -6.659 |
| H Acceptors | 7 |
| H Donors | 1 |
| TotalSurfaceArea | 325.26 |
| Relative PSA | 0.2427 |
| PolarSurfaceArea | 107.52 |
| Druglikeness | -16.094 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro |
| Shape Index | 0.54545 |
| Fragments | 1 |
| Non HAtoms | 33 |
| NonCHAtoms | 10 |
| Electronegative Atoms | 10 |
| Rotatable Bond | 6 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 4 |
| Aromatic Atoms | 21 |
| Sp3Atoms | 3 |
| Symmetricatoms | 4 |
| Aromatic Nitrogens | 2 |
| BasicNitrogens | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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