3-phenyl-2-[[(E)-4,4,4-trifluoro-3-oxobut-1-enyl]amino]propanoic acid
Formula:C13H12NO3F3
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
3-phenyl-2-[[(E)-4,4,4-trifluoro-3-oxobut-1-enyl]amino]propanoic acid is a drug-like molecule.
| MolName | 3-phenyl-2-[[(E)-4,4,4-trifluoro-3-oxobut-1-enyl]amino]propanoic acid |
| MolecularFormula | C13H12NO3F3 |
| Smiles | OC(C(Cc1ccccc1)N/C=C/C(C(F)(F)F)=O)=O |
| InChI | InChI=1S/C13H12F3NO3/c14-13(15,16)11(18)6-7-17-10(12(19)20)8-9-4-2-1-3-5-9/h1-7,10,17H,8H2,(H,19,20)/t10-/m0/s1 |
| InChIK | MLIIENMBDGAIEZ-JTQLQIEISA-N |
| TotalMolweight | 287.236 |
| Molweight | 287.236 |
| MonoisotopicMass | 287.076928 |
| CLogP | 1.0291 |
| CLogS | -2.913 |
| H Acceptors | 4 |
| H Donors | 2 |
| TotalSurfaceArea | 208.79 |
| Relative PSA | 0.24254 |
| PolarSurfaceArea | 66.4 |
| Druglikeness | -33.774 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.6 |
| Fragments | 1 |
| Non HAtoms | 20 |
| NonCHAtoms | 7 |
| Electronegative Atoms | 7 |
| StereoCenters | 1 |
| Rotatable Bond | 7 |
| Rings Closures | 1 |
| Small Rings | 1 |
| Aromatic Rings | 1 |
| Aromatic Atoms | 6 |
| Sp3Atoms | 4 |
| Symmetricatoms | 4 |
| AcidicOxygens | 1 |
| StereoCon | racemate |
Click to Load Molecule:
1 - 3-phenyl-2-[[(E)-4,4,4-trifluoro-3-oxobut-1-enyl]amino]propanoic acid | 2 - 3-phenyl-2-[[(E)-4,4,4-trifluoro-3-oxobut-1-enyl]amino]propanoic acid
Spacefill |
Wire |
Ball & Stick |
Iso-vdw |
Opaque |
Dot Surface |
Mep |
Translucent |
Spin |
Label On |
Off