Molecule

ID:8152

General Information
Structure
Molecular Formula
C₇H₄F₃NO
Molecular Mass
175.1079696
Exact Mass
175.02449841
Charge
0
InChI
InChI=1S/C7H4F3NO/c8-3-1-4(9)6(7(11)12)5(10)2-3/h1-2H,(H2,11,12)
InChIKey
HZPJPMSPYIODNA-UHFFFAOYSA-N
Canonic Smiles
NC(=O)c1c(F)cc(cc1F)F
Isomeric Smiles
c1(c(C(=O)N)c(F)cc(c1)F)F
Calculated Properties
JChem
Acid pKa
11.147214
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
1.2519928
LogD (pH = 7.4)
1.2520612
Log P
1.2519919
Molar Refractivity
35.7856
Polarizability
12.614366
Polar Surface Area
43.09
Rotatable Bonds
1
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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