Molecule

ID:28567

General Information
Structure
MolImage
Molecular Formula
C₇H₈F₂N₂O₂
Molecular Mass
190.1474264
Exact Mass
190.05538395
Charge
0
InChI
InChI=1S/C7H8F2N2O2/c1-4-2-5(7(12)13)10-11(4)3-6(8)9/h2,6H,3H2,1H3,(H,12,13)
InChIKey
BJHNVFLWZWOFRQ-UHFFFAOYSA-N
Canonic Smiles
FC(Cn1nc(cc1C)C(=O)O)F
Isomeric Smiles
c1(nn(c(c1)C)CC(F)F)C(=O)O
Calculated Properties
JChem
Acid pKa
3.1754692
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-1.192329
LogD (pH = 7.4)
-2.339661
Log P
1.1104362
Molar Refractivity
51.5557
Polarizability
14.653017
Polar Surface Area
55.12
Rotatable Bonds
3
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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