Molecule

ID:87230

General Information
Structure
MolImage
Molecular Formula
C₅H₆N₂O₂
Molecular Mass
126.11334
Exact Mass
126.04292744
Charge
0
InChI
InChI=1S/C5H6N2O2/c1-9-5-6-3-2-4(8)7-5/h2-3H,1H3,(H,6,7,8)
InChIKey
PDJZKZLISQIEOC-UHFFFAOYSA-N
Canonic Smiles
COc1nc(O)ccn1
Isomeric Smiles
n1c(nccc1O)OC
Calculated Properties
JChem
Acid pKa
12.66845
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
0.8617323
LogD (pH = 7.4)
0.86174
Log P
0.86174244
Molar Refractivity
31.4259
Polarizability
11.739748
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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