Molecule

ID:101023

General Information
Structure
MolImage
Molecular Formula
C₄H₄N₂O₂
Molecular Mass
112.08676
Exact Mass
112.02727738
Charge
0
InChI
InChI=1S/C4H4N2O2/c7-3-4(8)6-2-1-5-3/h1-2H,(H,5,7)(H,6,8)
InChIKey
CIGLZLCKRXOFQU-UHFFFAOYSA-N
Canonic Smiles
Oc1nccnc1O
Isomeric Smiles
c1(c(nccn1)O)O
Calculated Properties
JChem
Acid pKa
10.48122
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
0.11968087
LogD (pH = 7.4)
0.11933069
Log P
0.11968538
Molar Refractivity
26.333
Polarizability
9.8571615
Polar Surface Area
66.24
Rotatable Bonds
0
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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