(E)-2-(1H-benzimidazol-2-yl)-3-(3-nitro-4-pyrrolidin-1-ylphenyl)prop-2-enenitrile
Formula:C20H17N5O2
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(E)-2-(1H-benzimidazol-2-yl)-3-(3-nitro-4-pyrrolidin-1-ylphenyl)prop-2-enenitrile is a drug-like molecule.
| MolName | (E)-2-(1H-benzimidazol-2-yl)-3-(3-nitro-4-pyrrolidin-1-ylphenyl)prop-2-enenitrile |
| MolecularFormula | C20H17N5O2 |
| Smiles | N#C/C(/c1nc(cccc2)c2[nH]1)=C\c(cc1)cc([N+]([O-])=O)c1N1CCCC1 |
| InChI | InChI=1S/C20H17N5O2/c21-13-15(20-22-16-5-1-2-6-17(16)23-20)11-14-7-8-18(19(12-14)25(26)27)24-9-3-4-10-24/h1-2,5-8,11-12H,3-4,9-10H2,(H,22,23) |
| InChIK | YSDQOZUSMVZHIZ-UHFFFAOYSA-N |
| TotalMolweight | 359.388 |
| Molweight | 359.388 |
| MonoisotopicMass | 359.138225 |
| CLogP | 2.2207 |
| CLogS | -4.306 |
| H Acceptors | 7 |
| H Donors | 1 |
| TotalSurfaceArea | 277.88 |
| Relative PSA | 0.26087 |
| PolarSurfaceArea | 101.53 |
| Druglikeness | -6.6506 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro |
| Shape Index | 0.51852 |
| Fragments | 1 |
| Non HAtoms | 27 |
| NonCHAtoms | 7 |
| Electronegative Atoms | 7 |
| Rotatable Bond | 4 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 15 |
| Sp3Atoms | 6 |
| Symmetricatoms | 2 |
| Amines | 1 |
| Aromatic Amines | 1 |
| Aromatic Nitrogens | 2 |
| BasicNitrogens | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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