Molecule

ID:54892

General Information
Structure
MolImage
Molecular Formula
C₇H₈N₂O₂
Molecular Mass
152.15062
Exact Mass
152.05857751
Charge
0
InChI
InChI=1S/C7H8N2O2/c10-5-3-6(11)9-7(8-5)4-1-2-4/h3-4H,1-2H2,(H2,8,9,10,11)
InChIKey
VFGWJXCRWXZRHV-UHFFFAOYSA-N
Canonic Smiles
Oc1nc(nc(c1)O)C1CC1
Isomeric Smiles
c1(nc(cc(n1)O)O)C1CC1
Calculated Properties
JChem
Acid pKa
12.481127
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
1.9637685
LogD (pH = 7.4)
1.9637655
Log P
1.963769
Molar Refractivity
39.3347
Polarizability
14.531787
Polar Surface Area
66.24
Rotatable Bonds
1
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
Molecule Details
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References
Bioactivity
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