benzyl 2-[(E)-3-(3,4-dichlorophenoxy)prop-1-enyl]pyrrolidine-1-carboxylate
Formula:C21H21NO3Cl2
Mutagenic:none
Tumorigenic:none
Reproductive Effective:high
benzyl 2-[(E)-3-(3,4-dichlorophenoxy)prop-1-enyl]pyrrolidine-1-carboxylate is not a drug-like molecule.
| MolName | benzyl 2-[(E)-3-(3,4-dichlorophenoxy)prop-1-enyl]pyrrolidine-1-carboxylate |
| MolecularFormula | C21H21NO3Cl2 |
| Smiles | O=C(N(CCC1)C1/C=C/COc(cc1)cc(Cl)c1Cl)OCc1ccccc1 |
| InChI | InChI=1S/C21H21Cl2NO3/c22-19-11-10-18(14-20(19)23)26-13-5-9-17-8-4-12-24(17)21(25)27-15-16-6-2-1-3-7-16/h1-3,5-7,9-11,14,17H,4,8,12-13,15H2/t17-/m0/s1 |
| InChIK | MTIRCYAEUCIIKR-KRWDZBQOSA-N |
| TotalMolweight | 406.308 |
| Molweight | 406.308 |
| MonoisotopicMass | 405.089848 |
| CLogP | 5.5454 |
| CLogS | -5.525 |
| H Acceptors | 4 |
| TotalSurfaceArea | 306.21 |
| Relative PSA | 0.11949 |
| PolarSurfaceArea | 38.77 |
| Druglikeness | -1.1989 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | high |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.66667 |
| Fragments | 1 |
| Non HAtoms | 27 |
| NonCHAtoms | 6 |
| Electronegative Atoms | 6 |
| StereoCenters | 1 |
| Rotatable Bond | 7 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 8 |
| Symmetricatoms | 2 |
| Amides | 1 |
| StereoCon | racemate |
Click to Load Molecule:
1 - benzyl 2-[(E)-3-(3,4-dichlorophenoxy)prop-1-enyl]pyrrolidine-1-carboxylate | 2 - benzyl 2-[(E)-3-(3,4-dichlorophenoxy)prop-1-enyl]pyrrolidine-1-carboxylate
Spacefill |
Wire |
Ball & Stick |
Iso-vdw |
Opaque |
Dot Surface |
Mep |
Translucent |
Spin |
Label On |
Off