Molecule
ID:87513
General Information
Molecular Formula
C₅H₆N₂O₃
Molecular Mass
142.11274
Exact Mass
142.03784206
Charge
0
InChI
InChI=1S/C5H6N2O3/c1-10-3-4(8)6-2-7-5(3)9/h2H,1H3,(H2,6,7,8,9)
InChIKey
JSEPQQUEVRZWST-UHFFFAOYSA-N
Canonic Smiles
COc1c(O)ncnc1O
Isomeric Smiles
n1cnc(c(c1O)OC)O
Calculated Properties
JChem
Acid pKa
12.97448
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
0.47384837
LogD (pH = 7.4)
0.47384748
Log P
0.4738486
Molar Refractivity
33.7743
Polarizability
12.421694
Polar Surface Area
75.47
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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