(E)-N-(4-chlorophenyl)-2-cyano-3-(5-nitro-2-pyrrolidin-1-ylphenyl)prop-2-enamide
Formula:C20H17N4O3Cl
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(E)-N-(4-chlorophenyl)-2-cyano-3-(5-nitro-2-pyrrolidin-1-ylphenyl)prop-2-enamide is a drug-like molecule.
| MolName | (E)-N-(4-chlorophenyl)-2-cyano-3-(5-nitro-2-pyrrolidin-1-ylphenyl)prop-2-enamide |
| MolecularFormula | C20H17N4O3Cl |
| Smiles | N#C/C(/C(Nc(cc1)ccc1Cl)=O)=C\c(cc(cc1)[N+]([O-])=O)c1N1CCCC1 |
| InChI | InChI=1S/C20H17ClN4O3/c21-16-3-5-17(6-4-16)23-20(26)15(13-22)11-14-12-18(25(27)28)7-8-19(14)24-9-1-2-10-24/h3-8,11-12H,1-2,9-10H2,(H,23,26) |
| InChIK | KNVXEIHSXUEJDW-UHFFFAOYSA-N |
| TotalMolweight | 396.833 |
| Molweight | 396.833 |
| MonoisotopicMass | 396.098918 |
| CLogP | 3.1637 |
| CLogS | -5.688 |
| H Acceptors | 7 |
| H Donors | 1 |
| TotalSurfaceArea | 299.58 |
| Relative PSA | 0.24044 |
| PolarSurfaceArea | 101.95 |
| Druglikeness | -5.019 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | twice activated DB; aromatic nitro |
| Shape Index | 0.5 |
| Fragments | 1 |
| Non HAtoms | 28 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| Rotatable Bond | 5 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 6 |
| Symmetricatoms | 4 |
| Amides | 1 |
| Amines | 1 |
| Aromatic Amines | 1 |
| AcidicOxygens | 1 |
| StereoCon |
Click to Load Molecule:
1 - (E)-N-(4-chlorophenyl)-2-cyano-3-(5-nitro-2-pyrrolidin-1-ylphenyl)prop-2-enamide | 2 - (E)-N-(4-chlorophenyl)-2-cyano-3-(5-nitro-2-pyrrolidin-1-ylphenyl)prop-2-enamide
Spacefill |
Wire |
Ball & Stick |
Iso-vdw |
Opaque |
Dot Surface |
Mep |
Translucent |
Spin |
Label On |
Off