[(3S)-4-amino-3-cyano-2-oxopent-4-enyl] 4-(difluoromethoxy)benzoate
Formula:C14H12N2O4F2
Mutagenic:none
Tumorigenic:none
Reproductive Effective:high
[(3S)-4-amino-3-cyano-2-oxopent-4-enyl] 4-(difluoromethoxy)benzoate is a drug-like molecule.
| MolName | [(3S)-4-amino-3-cyano-2-oxopent-4-enyl] 4-(difluoromethoxy)benzoate |
| MolecularFormula | C14H12N2O4F2 |
| Smiles | C=C([C@H](C(COC(c(cc1)ccc1OC(F)F)=O)=O)C#N)N |
| InChI | InChI=1S/C14H12F2N2O4/c1-8(18)11(6-17)12(19)7-21-13(20)9-2-4-10(5-3-9)22-14(15)16/h2-5,11,14H,1,7,18H2/t11-/m1/s1 |
| InChIK | CAHQOOMLUHHQKG-LLVKDONJSA-N |
| TotalMolweight | 310.255 |
| Molweight | 310.255 |
| MonoisotopicMass | 310.076514 |
| CLogP | 1.1724 |
| CLogS | -3.395 |
| H Acceptors | 6 |
| H Donors | 1 |
| TotalSurfaceArea | 233.2 |
| Relative PSA | 0.32123 |
| PolarSurfaceArea | 102.41 |
| Druglikeness | -7.5655 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | high |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.63636 |
| Fragments | 1 |
| Non HAtoms | 22 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| StereoCenters | 1 |
| Rotatable Bond | 8 |
| Rings Closures | 1 |
| Small Rings | 1 |
| Aromatic Rings | 1 |
| Aromatic Atoms | 6 |
| Sp3Atoms | 6 |
| Symmetricatoms | 3 |
| BasicNitrogens | 1 |
| StereoCon | this enantiomer |
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