[2-oxo-2-(1,2,3,4-tetrahydronaphthalen-1-ylamino)ethyl] (Z)-2-cyano-3-phenylprop-2-enoate
Formula:C22H20N2O3
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
[2-oxo-2-(1,2,3,4-tetrahydronaphthalen-1-ylamino)ethyl] (Z)-2-cyano-3-phenylprop-2-enoate is a drug-like molecule.
| MolName | [2-oxo-2-(1,2,3,4-tetrahydronaphthalen-1-ylamino)ethyl] (Z)-2-cyano-3-phenylprop-2-enoate |
| MolecularFormula | C22H20N2O3 |
| Smiles | N#C/C(/C(OCC(NC(CCC1)c2c1cccc2)=O)=O)=C/c1ccccc1 |
| InChI | InChI=1S/C22H20N2O3/c23-14-18(13-16-7-2-1-3-8-16)22(26)27-15-21(25)24-20-12-6-10-17-9-4-5-11-19(17)20/h1-5,7-9,11,13,20H,6,10,12,15H2,(H,24,25)/t20-/m0/s1 |
| InChIK | NBSZFRCAGPEMML-FQEVSTJZSA-N |
| TotalMolweight | 360.412 |
| Molweight | 360.412 |
| MonoisotopicMass | 360.147393 |
| CLogP | 3.2837 |
| CLogS | -4.149 |
| H Acceptors | 5 |
| H Donors | 1 |
| TotalSurfaceArea | 290.44 |
| Relative PSA | 0.21037 |
| PolarSurfaceArea | 79.19 |
| Druglikeness | -3.2228 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | high |
| Nasty Functions | twice activated DB |
| Shape Index | 0.59259 |
| Fragments | 1 |
| Non HAtoms | 27 |
| NonCHAtoms | 5 |
| Electronegative Atoms | 5 |
| StereoCenters | 1 |
| Rotatable Bond | 6 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 6 |
| Symmetricatoms | 2 |
| Amides | 1 |
| StereoCon | racemate |
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1 - [2-oxo-2-(1,2,3,4-tetrahydronaphthalen-1-ylamino)ethyl] (Z)-2-cyano-3-phenylprop-2-enoate | 2 - [2-oxo-2-(1,2,3,4-tetrahydronaphthalen-1-ylamino)ethyl] (Z)-2-cyano-3-phenylprop-2-enoate
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