Molecule
ID:54885
General Information
Molecular Formula
C₇H₇FN₂O₂
Molecular Mass
170.1410832
Exact Mass
170.04915569
Charge
0
InChI
InChI=1S/C7H7FN2O2/c8-4-6(11)9-5(3-1-2-3)10-7(4)12/h3H,1-2H2,(H2,9,10,11,12)
InChIKey
HTHLEQWSIZBZGJ-UHFFFAOYSA-N
Canonic Smiles
Fc1c(O)nc(nc1O)C1CC1
Isomeric Smiles
c1(nc(c(c(n1)O)F)O)C1CC1
Calculated Properties
JChem
Acid pKa
11.694156
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
2.1107392
LogD (pH = 7.4)
2.1107183
Log P
2.1107397
Molar Refractivity
39.5511
Polarizability
14.346698
Polar Surface Area
66.24
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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