(E)-N-(cyanomethyl)-3-(4-nitrophenyl)prop-2-enamide
Formula:C11H9N3O3
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(E)-N-(cyanomethyl)-3-(4-nitrophenyl)prop-2-enamide is a drug-like molecule.
| MolName | (E)-N-(cyanomethyl)-3-(4-nitrophenyl)prop-2-enamide |
| MolecularFormula | C11H9N3O3 |
| Smiles | N#CCNC(/C=C/c(cc1)ccc1[N+]([O-])=O)=O |
| InChI | InChI=1S/C11H9N3O3/c12-7-8-13-11(15)6-3-9-1-4-10(5-2-9)14(16)17/h1-6H,8H2,(H,13,15) |
| InChIK | KCDRWSCNQYWJFC-UHFFFAOYSA-N |
| TotalMolweight | 231.21 |
| Molweight | 231.21 |
| MonoisotopicMass | 231.064392 |
| CLogP | 0.1579 |
| CLogS | -2.899 |
| H Acceptors | 6 |
| H Donors | 1 |
| TotalSurfaceArea | 188.11 |
| Relative PSA | 0.36404 |
| PolarSurfaceArea | 98.71 |
| Druglikeness | -9.2687 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro |
| Shape Index | 0.76471 |
| Fragments | 1 |
| Non HAtoms | 17 |
| NonCHAtoms | 6 |
| Electronegative Atoms | 6 |
| Rotatable Bond | 4 |
| Rings Closures | 1 |
| Small Rings | 1 |
| Aromatic Rings | 1 |
| Aromatic Atoms | 6 |
| Sp3Atoms | 2 |
| Symmetricatoms | 2 |
| Amides | 1 |
| AcidicOxygens | 1 |
| StereoCon |
Click to Load Molecule:
1 - (E)-N-(cyanomethyl)-3-(4-nitrophenyl)prop-2-enamide | 2 - (E)-N-(cyanomethyl)-3-(4-nitrophenyl)prop-2-enamide
Spacefill |
Wire |
Ball & Stick |
Iso-vdw |
Opaque |
Dot Surface |
Mep |
Translucent |
Spin |
Label On |
Off