Molecule
ID:98436
General Information
Molecular Formula
C₇H₅F₂NO₂
Molecular Mass
173.1169064
Exact Mass
173.02883485
Charge
0
InChI
InChI=1S/C7H5F2NO2/c8-7(9,6(11)12)5-3-1-2-4-10-5/h1-4H,(H,11,12)
InChIKey
YSLRWDAJQZZLAQ-UHFFFAOYSA-N
Canonic Smiles
OC(=O)C(c1ccccn1)(F)F
Isomeric Smiles
n1c(cccc1)C(C(=O)O)(F)F
Calculated Properties
JChem
Acid pKa
1.7408789
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-1.5023459
LogD (pH = 7.4)
-1.9713659
Log P
0.8854445
Molar Refractivity
34.9555
Polarizability
13.350375
Polar Surface Area
50.19
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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