Molecule
ID:61080
General Information
Molecular Formula
C₈H₈N₄O
Molecular Mass
176.17532
Exact Mass
176.0698109
Charge
0
InChI
InChI=1S/C8H8N4O/c1-5-7(6(2)13)3-9-8-10-4-11-12(5)8/h3-4H,1-2H3
InChIKey
KACMXSAOBZQIQW-UHFFFAOYSA-N
Canonic Smiles
Cc1c(cnc2n1ncn2)C(=O)C
Isomeric Smiles
n12c(ncn2)ncc(c1C)C(=O)C
Calculated Properties
JChem
Acid pKa
15.42754
H Acceptors
4
H Donor
0
LogD (pH = 5.5)
-0.03023925
LogD (pH = 7.4)
-0.030238578
Log P
-0.030238567
Molar Refractivity
59.1574
Polarizability
17.07005
Polar Surface Area
60.15
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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