Molecule

ID:40974

General Information
Structure
Molecular Formula
C₁₀H₈F₃NO₃
Molecular Mass
247.1706296
Exact Mass
247.04562778
Charge
0
InChI
InChI=1S/C10H8F3NO3/c11-10(12,13)7-3-1-2-6(4-7)9(17)14-5-8(15)16/h1-4H,5H2,(H,14,17)(H,15,16)
InChIKey
ZDGGJQMSELMHLK-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CNC(=O)c1cccc(c1)C(F)(F)F
Isomeric Smiles
C(=O)(c1cc(ccc1)C(F)(F)F)NCC(=O)O
Calculated Properties
JChem
Acid pKa
3.3216405
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-0.7589227
LogD (pH = 7.4)
-2.0180368
Log P
1.403394
Molar Refractivity
52.0914
Polarizability
18.817389
Polar Surface Area
66.4
Rotatable Bonds
4
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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