(1-phenyl-2-pyrrolidin-1-ylethyl) (E)-3-(2-nitrophenyl)prop-2-enoate
Formula:C21H22N2O4
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(1-phenyl-2-pyrrolidin-1-ylethyl) (E)-3-(2-nitrophenyl)prop-2-enoate is a drug-like molecule.
| MolName | (1-phenyl-2-pyrrolidin-1-ylethyl) (E)-3-(2-nitrophenyl)prop-2-enoate |
| MolecularFormula | C21H22N2O4 |
| Smiles | [O-][N+](c1c(/C=C/C(OC(CN2CCCC2)c2ccccc2)=O)cccc1)=O |
| InChI | InChI=1S/C21H22N2O4/c24-21(13-12-17-8-4-5-11-19(17)23(25)26)27-20(16-22-14-6-7-15-22)18-9-2-1-3-10-18/h1-5,8-13,20H,6-7,14-16H2/t20-/m0/s1 |
| InChIK | XRAFMKRMIMHECY-FQEVSTJZSA-N |
| TotalMolweight | 366.416 |
| Molweight | 366.416 |
| MonoisotopicMass | 366.157958 |
| CLogP | 1.843 |
| CLogS | -3.79 |
| H Acceptors | 6 |
| TotalSurfaceArea | 289.04 |
| Relative PSA | 0.19724 |
| PolarSurfaceArea | 75.36 |
| Druglikeness | -4.4006 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro |
| Shape Index | 0.48148 |
| Fragments | 1 |
| Non HAtoms | 27 |
| NonCHAtoms | 6 |
| Electronegative Atoms | 6 |
| StereoCenters | 1 |
| Rotatable Bond | 8 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 9 |
| Symmetricatoms | 4 |
| Amines | 1 |
| AlkylAmines | 1 |
| BasicNitrogens | 1 |
| AcidicOxygens | 1 |
| StereoCon | racemate |
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