Molecule
ID:114823
General Information
Molecular Formula
C₈H₈N₄O
Molecular Mass
176.17532
Exact Mass
176.0698109
Charge
0
InChI
InChI=1S/C8H8N4O/c1-4-5(2)12-7-6(11-4)8(13)10-3-9-7/h3H,1-2H3,(H,9,10,12,13)
InChIKey
YZZHLQUXFAOLAA-UHFFFAOYSA-N
Canonic Smiles
Cc1nc2c(nc1C)ncnc2O
Isomeric Smiles
c12nc(c(nc1ncnc2O)C)C
Calculated Properties
JChem
Acid pKa
10.555374
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
0.25419402
LogD (pH = 7.4)
0.25390646
Log P
0.2542051
Molar Refractivity
47.1649
Polarizability
17.763123
Polar Surface Area
71.79
Rotatable Bonds
0
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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