Molecule
ID:67853
General Information
Molecular Formula
C₇H₅F₂NO₂
Molecular Mass
173.1169064
Exact Mass
173.02883485
Charge
0
InChI
InChI=1S/C7H5F2NO2/c8-3-1-2-4(10)6(9)5(3)7(11)12/h1-2H,10H2,(H,11,12)
InChIKey
ORSUTLAFOCNIDY-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1c(F)ccc(c1F)N
Isomeric Smiles
C(=O)(c1c(c(ccc1F)N)F)O
Calculated Properties
JChem
Acid pKa
3.3144307
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-1.1756139
LogD (pH = 7.4)
-2.3553052
Log P
1.0873066
Molar Refractivity
38.4474
Polarizability
13.448636
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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