Molecule

ID:51533

General Information
Structure
Molecular Formula
C₇H₆F₃NO
Molecular Mass
177.1238496
Exact Mass
177.04014848
Charge
0
InChI
InChI=1S/C7H6F3NO/c8-7(9,10)5-1-2-6(4-12)11-3-5/h1-3,12H,4H2
InChIKey
GVAFEGOUIQFLQH-UHFFFAOYSA-N
Canonic Smiles
OCc1ccc(cn1)C(F)(F)F
Isomeric Smiles
C(c1cnc(cc1)CO)(F)(F)F
Calculated Properties
JChem
Acid pKa
14.184141
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
0.94132173
LogD (pH = 7.4)
0.947465
Log P
0.947544
Molar Refractivity
36.1685
Polarizability
13.223011
Polar Surface Area
33.12
Rotatable Bonds
2
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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