Molecule

ID:61201

General Information
Structure
Molecular Formula
C₇H₈N₂O₃
Molecular Mass
168.15002
Exact Mass
168.05349213
Charge
0
InChI
InChI=1S/C7H8N2O3/c1-4-8-3-5(6(10)9-4)7(11)12-2/h3H,1-2H3,(H,8,9,10)
InChIKey
BDSFRMOXNBWRLK-UHFFFAOYSA-N
Canonic Smiles
COC(=O)c1cnc(nc1O)C
Isomeric Smiles
c1(c(nc(nc1)C)O)C(=O)OC
Calculated Properties
JChem
Acid pKa
13.17499
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
1.6071142
LogD (pH = 7.4)
1.6071159
Log P
1.6071166
Molar Refractivity
41.6664
Polarizability
15.446053
Polar Surface Area
72.31
Rotatable Bonds
2
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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