Molecule

ID:100950

General Information
Structure
Molecular Formula
C₈H₇F₂NO
Molecular Mass
171.1440864
Exact Mass
171.04957029
Charge
0
InChI
InChI=1S/C8H7F2NO/c1-5(12)11-8-4-6(9)2-3-7(8)10/h2-4H,1H3,(H,11,12)
InChIKey
XDZRBPCZRHRSAE-UHFFFAOYSA-N
Canonic Smiles
CC(=O)Nc1cc(F)ccc1F
Isomeric Smiles
N(c1c(ccc(c1)F)F)C(=O)C
Calculated Properties
JChem
Acid pKa
11.789666
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
1.4963598
LogD (pH = 7.4)
1.4963433
Log P
1.4963601
Molar Refractivity
41.3538
Polarizability
14.690498
Polar Surface Area
29.1
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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