(E)-2-(1H-benzimidazol-2-yl)-3-[2-(2,4-dinitrophenoxy)phenyl]prop-2-enenitrile
Formula:C22H13N5O5
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(E)-2-(1H-benzimidazol-2-yl)-3-[2-(2,4-dinitrophenoxy)phenyl]prop-2-enenitrile is a drug-like molecule.
| MolName | (E)-2-(1H-benzimidazol-2-yl)-3-[2-(2,4-dinitrophenoxy)phenyl]prop-2-enenitrile |
| MolecularFormula | C22H13N5O5 |
| Smiles | N#C/C(/c1nc(cccc2)c2[nH]1)=C\c(cccc1)c1Oc(ccc([N+]([O-])=O)c1)c1[N+]([O-])=O |
| InChI | InChI=1S/C22H13N5O5/c23-13-15(22-24-17-6-2-3-7-18(17)25-22)11-14-5-1-4-8-20(14)32-21-10-9-16(26(28)29)12-19(21)27(30)31/h1-12H,(H,24,25) |
| InChIK | HZQOZOWIBXPISC-UHFFFAOYSA-N |
| TotalMolweight | 427.375 |
| Molweight | 427.375 |
| MonoisotopicMass | 427.09167 |
| CLogP | 2.2037 |
| CLogS | -6.341 |
| H Acceptors | 10 |
| H Donors | 1 |
| TotalSurfaceArea | 319.47 |
| Relative PSA | 0.34232 |
| PolarSurfaceArea | 153.34 |
| Druglikeness | -8.904 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro |
| Shape Index | 0.5 |
| Fragments | 1 |
| Non HAtoms | 32 |
| NonCHAtoms | 10 |
| Electronegative Atoms | 10 |
| Rotatable Bond | 6 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 4 |
| Aromatic Atoms | 21 |
| Sp3Atoms | 3 |
| Aromatic Nitrogens | 2 |
| BasicNitrogens | 1 |
| AcidicOxygens | 2 |
| StereoCon |
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1 - (E)-2-(1H-benzimidazol-2-yl)-3-[2-(2,4-dinitrophenoxy)phenyl]prop-2-enenitrile | 2 - (E)-2-(1H-benzimidazol-2-yl)-3-[2-(2,4-dinitrophenoxy)phenyl]prop-2-enenitrile
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