Molecule

ID:7733

General Information
Structure
Molecular Formula
C₁₅H₁₈F₃NO₄
Molecular Mass
333.3029296
Exact Mass
333.11879272
Charge
0
InChI
InChI=1S/C15H18F3NO4/c1-14(2,3)23-13(22)19-11(12(20)21)8-9-4-6-10(7-5-9)15(16,17)18/h4-7,11H,8H2,1-3H3,(H,19,22)(H,20,21)/t11-/m0/s1
InChIKey
SMVCCWNHCHCWAZ-NSHDSACASA-N
Canonic Smiles
O=C(OC(C)(C)C)N[C@H](C(=O)O)Cc1ccc(cc1)C(F)(F)F
Isomeric Smiles
O=C([C@H](Cc1ccc(cc1)C(F)(F)F)NC(=O)OC(C)(C)C)O
Calculated Properties
JChem
Acid pKa
3.9518209
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
1.8917717
LogD (pH = 7.4)
0.26150855
Log P
3.447561
Molar Refractivity
75.963
Polarizability
28.752914
Polar Surface Area
75.63
Rotatable Bonds
7
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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