(E)-2-(1H-benzimidazol-2-yl)-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enenitrile
Formula:C17H10N4O4
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(E)-2-(1H-benzimidazol-2-yl)-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enenitrile is a drug-like molecule.
| MolName | (E)-2-(1H-benzimidazol-2-yl)-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enenitrile |
| MolecularFormula | C17H10N4O4 |
| Smiles | N#C/C(/c1nc(cccc2)c2[nH]1)=C\c(cc1OCOc1c1)c1[N+]([O-])=O |
| InChI | InChI=1S/C17H10N4O4/c18-8-11(17-19-12-3-1-2-4-13(12)20-17)5-10-6-15-16(25-9-24-15)7-14(10)21(22)23/h1-7H,9H2,(H,19,20) |
| InChIK | UBPJTQFRPVOWPZ-UHFFFAOYSA-N |
| TotalMolweight | 334.29 |
| Molweight | 334.29 |
| MonoisotopicMass | 334.070206 |
| CLogP | 1.8411 |
| CLogS | -4.295 |
| H Acceptors | 8 |
| H Donors | 1 |
| TotalSurfaceArea | 246.3 |
| Relative PSA | 0.3611 |
| PolarSurfaceArea | 116.75 |
| Druglikeness | -8.9053 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro |
| Shape Index | 0.48 |
| Fragments | 1 |
| Non HAtoms | 25 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| Rotatable Bond | 3 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 15 |
| Sp3Atoms | 4 |
| Aromatic Nitrogens | 2 |
| BasicNitrogens | 1 |
| AcidicOxygens | 1 |
| StereoCon |
Click to Load Molecule:
1 - (E)-2-(1H-benzimidazol-2-yl)-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enenitrile | 2 - (E)-2-(1H-benzimidazol-2-yl)-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enenitrile
Spacefill |
Wire |
Ball & Stick |
Iso-vdw |
Opaque |
Dot Surface |
Mep |
Translucent |
Spin |
Label On |
Off