(E)-2-cyano-N-(3,5-dichlorophenyl)-3-(3-nitro-4-pyrrolidin-1-ylphenyl)prop-2-enamide
Formula:C20H16N4O3Cl2
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(E)-2-cyano-N-(3,5-dichlorophenyl)-3-(3-nitro-4-pyrrolidin-1-ylphenyl)prop-2-enamide is a drug-like molecule.
| MolName | (E)-2-cyano-N-(3,5-dichlorophenyl)-3-(3-nitro-4-pyrrolidin-1-ylphenyl)prop-2-enamide |
| MolecularFormula | C20H16N4O3Cl2 |
| Smiles | N#C/C(/C(Nc1cc(Cl)cc(Cl)c1)=O)=C\c(cc1)cc([N+]([O-])=O)c1N1CCCC1 |
| InChI | InChI=1S/C20H16Cl2N4O3/c21-15-9-16(22)11-17(10-15)24-20(27)14(12-23)7-13-3-4-18(19(8-13)26(28)29)25-5-1-2-6-25/h3-4,7-11H,1-2,5-6H2,(H,24,27) |
| InChIK | VUVVLOGQDGFEBC-UHFFFAOYSA-N |
| TotalMolweight | 431.278 |
| Molweight | 431.278 |
| MonoisotopicMass | 430.059945 |
| CLogP | 3.7697 |
| CLogS | -6.424 |
| H Acceptors | 7 |
| H Donors | 1 |
| TotalSurfaceArea | 315 |
| Relative PSA | 0.22867 |
| PolarSurfaceArea | 101.95 |
| Druglikeness | -5.019 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | twice activated DB; aromatic nitro |
| Shape Index | 0.51724 |
| Fragments | 1 |
| Non HAtoms | 29 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| Rotatable Bond | 5 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 6 |
| Symmetricatoms | 5 |
| Amides | 1 |
| Amines | 1 |
| Aromatic Amines | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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