(E)-2-(1H-benzimidazol-2-yl)-3-[1-[(2-nitrophenyl)methyl]pyrrol-2-yl]prop-2-enenitrile
Formula:C21H15N5O2
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(E)-2-(1H-benzimidazol-2-yl)-3-[1-[(2-nitrophenyl)methyl]pyrrol-2-yl]prop-2-enenitrile is a drug-like molecule.
| MolName | (E)-2-(1H-benzimidazol-2-yl)-3-[1-[(2-nitrophenyl)methyl]pyrrol-2-yl]prop-2-enenitrile |
| MolecularFormula | C21H15N5O2 |
| Smiles | N#C/C(/c1nc(cccc2)c2[nH]1)=C\c1cccn1Cc(cccc1)c1[N+]([O-])=O |
| InChI | InChI=1S/C21H15N5O2/c22-13-16(21-23-18-8-2-3-9-19(18)24-21)12-17-7-5-11-25(17)14-15-6-1-4-10-20(15)26(27)28/h1-12H,14H2,(H,23,24) |
| InChIK | DWMWUWHKBDVPKW-UHFFFAOYSA-N |
| TotalMolweight | 369.383 |
| Molweight | 369.383 |
| MonoisotopicMass | 369.122575 |
| CLogP | 1.9965 |
| CLogS | -3.085 |
| H Acceptors | 7 |
| H Donors | 1 |
| TotalSurfaceArea | 288.76 |
| Relative PSA | 0.26254 |
| PolarSurfaceArea | 103.22 |
| Druglikeness | -6.6567 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro |
| Shape Index | 0.5 |
| Fragments | 1 |
| Non HAtoms | 28 |
| NonCHAtoms | 7 |
| Electronegative Atoms | 7 |
| Rotatable Bond | 5 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 4 |
| Aromatic Atoms | 20 |
| Sp3Atoms | 2 |
| Aromatic Nitrogens | 3 |
| BasicNitrogens | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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