Molecule
ID:100556
General Information
Molecular Formula
C₇H₅F₂NO₂
Molecular Mass
173.1169064
Exact Mass
173.02883485
Charge
0
InChI
InChI=1S/C7H5F2NO2/c8-5-3(7(11)12)1-2-4(10)6(5)9/h1-2H,10H2,(H,11,12)
InChIKey
NGORASPPURCGPF-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1ccc(c(c1F)F)N
Isomeric Smiles
Nc1c(c(c(cc1)C(=O)O)F)F
Calculated Properties
JChem
Acid pKa
3.7036948
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-0.70922613
LogD (pH = 7.4)
-2.2172086
Log P
1.0873066
Molar Refractivity
38.4474
Polarizability
13.444945
Polar Surface Area
63.32
Rotatable Bonds
1
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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