[2-oxo-2-(3-phenylpropylamino)ethyl] (E)-3-(3-nitrophenyl)prop-2-enoate
Formula:C20H20N2O5
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
[2-oxo-2-(3-phenylpropylamino)ethyl] (E)-3-(3-nitrophenyl)prop-2-enoate is a drug-like molecule.
| MolName | [2-oxo-2-(3-phenylpropylamino)ethyl] (E)-3-(3-nitrophenyl)prop-2-enoate |
| MolecularFormula | C20H20N2O5 |
| Smiles | [O-][N+](c1cc(/C=C/C(OCC(NCCCc2ccccc2)=O)=O)ccc1)=O |
| InChI | InChI=1S/C20H20N2O5/c23-19(21-13-5-9-16-6-2-1-3-7-16)15-27-20(24)12-11-17-8-4-10-18(14-17)22(25)26/h1-4,6-8,10-12,14H,5,9,13,15H2,(H,21,23) |
| InChIK | VOEVSEUFGRBONX-UHFFFAOYSA-N |
| TotalMolweight | 368.388 |
| Molweight | 368.388 |
| MonoisotopicMass | 368.137223 |
| CLogP | 2.3665 |
| CLogS | -4.059 |
| H Acceptors | 7 |
| H Donors | 1 |
| TotalSurfaceArea | 295.19 |
| Relative PSA | 0.2641 |
| PolarSurfaceArea | 101.22 |
| Druglikeness | -6.515 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro |
| Shape Index | 0.7037 |
| Fragments | 1 |
| Non HAtoms | 27 |
| NonCHAtoms | 7 |
| Electronegative Atoms | 7 |
| Rotatable Bond | 10 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 6 |
| Symmetricatoms | 2 |
| Amides | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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