Molecule
ID:117154
General Information
Molecular Formula
C₆H₈N₂O₂
Molecular Mass
140.13992
Exact Mass
140.05857751
Charge
0
InChI
InChI=1S/C6H8N2O2/c1-4-7-3-5(10-2)6(9)8-4/h3H,1-2H3,(H,7,8,9)
InChIKey
HNRXBZSZNOSWGH-UHFFFAOYSA-N
Canonic Smiles
COc1cnc(nc1O)C
Isomeric Smiles
n1c(c(cnc1C)OC)O
Calculated Properties
JChem
Acid pKa
12.704363
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
0.7055401
LogD (pH = 7.4)
0.70556074
Log P
0.7055631
Molar Refractivity
36.1043
Polarizability
13.486107
Polar Surface Area
55.24
Rotatable Bonds
1
Lipinski's Rule of Five
true
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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