(E)-1-[2-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-3-(4-nitrophenyl)prop-2-en-1-one
Formula:C21H17N4O4Cl
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(E)-1-[2-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-3-(4-nitrophenyl)prop-2-en-1-one is a drug-like molecule.
| MolName | (E)-1-[2-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-3-(4-nitrophenyl)prop-2-en-1-one |
| MolecularFormula | C21H17N4O4Cl |
| Smiles | [O-][N+](c1ccc(/C=C/C(N(CCC2)C2c2nc(-c3cccc(Cl)c3)no2)=O)cc1)=O |
| InChI | InChI=1S/C21H17ClN4O4/c22-16-4-1-3-15(13-16)20-23-21(30-24-20)18-5-2-12-25(18)19(27)11-8-14-6-9-17(10-7-14)26(28)29/h1,3-4,6-11,13,18H,2,5,12H2/t18-/m0/s1 |
| InChIK | YEGYRUSXMJHAHW-SFHVURJKSA-N |
| TotalMolweight | 424.843 |
| Molweight | 424.843 |
| MonoisotopicMass | 424.093833 |
| CLogP | 3.5048 |
| CLogS | -5.508 |
| H Acceptors | 8 |
| TotalSurfaceArea | 313.91 |
| Relative PSA | 0.2646 |
| PolarSurfaceArea | 105.05 |
| Druglikeness | -1.14 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro |
| Shape Index | 0.6 |
| Fragments | 1 |
| Non HAtoms | 30 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| StereoCenters | 1 |
| Rotatable Bond | 5 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 17 |
| Sp3Atoms | 5 |
| Symmetricatoms | 2 |
| Amides | 1 |
| Aromatic Nitrogens | 2 |
| AcidicOxygens | 1 |
| StereoCon | racemate |
Click to Load Molecule:
1 - (E)-1-[2-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-3-(4-nitrophenyl)prop-2-en-1-one | 2 - (E)-1-[2-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-3-(4-nitrophenyl)prop-2-en-1-one
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