Molecule
ID:69093
General Information
Molecular Formula
C₈H₇F₂NO₂
Molecular Mass
187.1434864
Exact Mass
187.04448491
Charge
0
InChI
InChI=1S/C8H7F2NO2/c1-13-8(12)4-2-7(11)6(10)3-5(4)9/h2-3H,11H2,1H3
InChIKey
HHAREYZKVHGBEP-UHFFFAOYSA-N
Canonic Smiles
COC(=O)c1cc(N)c(cc1F)F
Isomeric Smiles
C(=O)(c1c(cc(c(c1)N)F)F)OC
Calculated Properties
JChem
Acid pKa
18.028679
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
1.433193
LogD (pH = 7.4)
1.4332006
Log P
1.4332007
Molar Refractivity
43.2165
Polarizability
15.458647
Polar Surface Area
52.32
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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