Molecule

ID:38942

General Information
Structure
MolImage
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)8-9-5-4-6-10(7-9)15(16,17)18/h4-7,11H,8H2,1-3H3,(H,19,22)(H,20,21)/t11-/m1/s1
InChIKey
SHMWDGGGZHFFRC-LLVKDONJSA-N
Canonic Smiles
O=C(OC(C)(C)C)N[C@@H](C(=O)O)Cc1cccc(c1)C(F)(F)F
Isomeric Smiles
c1c(cc(cc1)C[C@H](C(=O)O)NC(=O)OC(C)(C)C)C(F)(F)F
Calculated Properties
JChem
Acid pKa
3.9518223
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
1.8917729
LogD (pH = 7.4)
0.2615092
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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