Molecule

ID:8985

General Information
Structure
Molecular Formula
C₈H₇F₂NO
Molecular Mass
171.1440864
Exact Mass
171.04957029
Charge
0
InChI
InChI=1S/C8H7F2NO/c1-4-2-3-5(8(11)12)7(10)6(4)9/h2-3H,1H3,(H2,11,12)
InChIKey
JWPKXGWPXBRCLL-UHFFFAOYSA-N
Canonic Smiles
NC(=O)c1ccc(c(c1F)F)C
Isomeric Smiles
c1c(c(c(c(c1)C(=O)N)F)F)C
Calculated Properties
JChem
Acid pKa
12.544034
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
1.6227113
LogD (pH = 7.4)
1.6227142
Log P
1.6227114
Molar Refractivity
40.6104
Polarizability
14.436823
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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