[2-oxo-2-(1,2,3,4-tetrahydronaphthalen-1-ylamino)ethyl] (E)-3-phenylprop-2-enoate
Formula:C21H21NO3
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
[2-oxo-2-(1,2,3,4-tetrahydronaphthalen-1-ylamino)ethyl] (E)-3-phenylprop-2-enoate is a drug-like molecule.
| MolName | [2-oxo-2-(1,2,3,4-tetrahydronaphthalen-1-ylamino)ethyl] (E)-3-phenylprop-2-enoate |
| MolecularFormula | C21H21NO3 |
| Smiles | O=C(COC(/C=C/c1ccccc1)=O)NC(CCC1)c2c1cccc2 |
| InChI | InChI=1S/C21H21NO3/c23-20(15-25-21(24)14-13-16-7-2-1-3-8-16)22-19-12-6-10-17-9-4-5-11-18(17)19/h1-5,7-9,11,13-14,19H,6,10,12,15H2,(H,22,23)/t19-/m0/s1 |
| InChIK | GETJLOQVBOOWCD-IBGZPJMESA-N |
| TotalMolweight | 335.402 |
| Molweight | 335.402 |
| MonoisotopicMass | 335.152144 |
| CLogP | 3.4317 |
| CLogS | -3.877 |
| H Acceptors | 4 |
| H Donors | 1 |
| TotalSurfaceArea | 270.52 |
| Relative PSA | 0.17574 |
| PolarSurfaceArea | 55.4 |
| Druglikeness | -1.6548 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | high |
| Nasty Functions | |
| Shape Index | 0.64 |
| Fragments | 1 |
| Non HAtoms | 25 |
| NonCHAtoms | 4 |
| Electronegative Atoms | 4 |
| 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] (E)-3-phenylprop-2-enoate | 2 - [2-oxo-2-(1,2,3,4-tetrahydronaphthalen-1-ylamino)ethyl] (E)-3-phenylprop-2-enoate
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