Molecule

ID:117153

General Information
Structure
MolImage
Molecular Formula
C₅H₆N₂O₂
Molecular Mass
126.11334
Exact Mass
126.04292744
Charge
0
InChI
InChI=1S/C5H6N2O2/c1-9-4-2-6-3-7-5(4)8/h2-3H,1H3,(H,6,7,8)
InChIKey
WOKGGVGWBXBJPK-UHFFFAOYSA-N
Canonic Smiles
COc1cncnc1O
Isomeric Smiles
c1(c(OC)cncn1)O
Calculated Properties
JChem
Acid pKa
12.462001
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
0.18294935
LogD (pH = 7.4)
0.1829526
Log P
0.1829564
Molar Refractivity
31.4799
Polarizability
11.735878
Polar Surface Area
55.24
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
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Molecule Details
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References
Bioactivity
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