Molecule

ID:84444

General Information
Structure
MolImage
Molecular Formula
C₆H₈N₄O
Molecular Mass
152.15392
Exact Mass
152.0698109
Charge
0
InChI
InChI=1S/C6H8N4O/c7-5-8-4(3-1-2-3)9-6(11)10-5/h3H,1-2H2,(H3,7,8,9,10,11)
InChIKey
KZULJRIAAGBPGO-UHFFFAOYSA-N
Canonic Smiles
Nc1nc(O)nc(n1)C1CC1
Isomeric Smiles
n1c(nc(nc1C1CC1)O)N
Calculated Properties
JChem
Acid pKa
14.8517
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
1.2178749
LogD (pH = 7.4)
1.2179197
Log P
1.2179203
Molar Refractivity
41.1185
Polarizability
14.204095
Polar Surface Area
84.92
Rotatable Bonds
1
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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