(E)-N-[2-(1H-benzimidazol-2-yl)phenyl]-3-[2-(difluoromethoxy)-5-nitrophenyl]prop-2-enamide
Formula:C23H16N4O4F2
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(E)-N-[2-(1H-benzimidazol-2-yl)phenyl]-3-[2-(difluoromethoxy)-5-nitrophenyl]prop-2-enamide is a drug-like molecule.
| MolName | (E)-N-[2-(1H-benzimidazol-2-yl)phenyl]-3-[2-(difluoromethoxy)-5-nitrophenyl]prop-2-enamide |
| MolecularFormula | C23H16N4O4F2 |
| Smiles | [O-][N+](c(cc1)cc(/C=C/C(Nc(cccc2)c2-c2nc(cccc3)c3[nH]2)=O)c1OC(F)F)=O |
| InChI | InChI=1S/C23H16F2N4O4/c24-23(25)33-20-11-10-15(29(31)32)13-14(20)9-12-21(30)26-17-6-2-1-5-16(17)22-27-18-7-3-4-8-19(18)28-22/h1-13,23H,(H,26,30)(H,27,28) |
| InChIK | HRWYNXHPWAFWAD-UHFFFAOYSA-N |
| TotalMolweight | 450.4 |
| Molweight | 450.4 |
| MonoisotopicMass | 450.113962 |
| CLogP | 3.4563 |
| CLogS | -6.936 |
| H Acceptors | 8 |
| H Donors | 2 |
| TotalSurfaceArea | 330.29 |
| Relative PSA | 0.27212 |
| PolarSurfaceArea | 112.83 |
| Druglikeness | -7.9559 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro |
| Shape Index | 0.48485 |
| Fragments | 1 |
| Non HAtoms | 33 |
| NonCHAtoms | 10 |
| Electronegative Atoms | 10 |
| Rotatable Bond | 7 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 4 |
| Aromatic Atoms | 21 |
| Sp3Atoms | 3 |
| Symmetricatoms | 1 |
| Amides | 1 |
| Aromatic Nitrogens | 2 |
| BasicNitrogens | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - (E)-N-[2-(1H-benzimidazol-2-yl)phenyl]-3-[2-(difluoromethoxy)-5-nitrophenyl]prop-2-enamide | 2 - (E)-N-[2-(1H-benzimidazol-2-yl)phenyl]-3-[2-(difluoromethoxy)-5-nitrophenyl]prop-2-enamide
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