Molecule

ID:84406

General Information
Structure
MolImage
Molecular Formula
C₅H₁₀N₄O
Molecular Mass
142.1591
Exact Mass
142.08546096
Charge
0
InChI
InChI=1S/C5H8N4.H2O/c1-3-7-4(2)9-5(6)8-3;/h1-2H3,(H2,6,7,8,9);1H2
InChIKey
CZKUOCRCKNMNTI-UHFFFAOYSA-N
Canonic Smiles
Cc1nc(C)nc(n1)N.O
Isomeric Smiles
n1c(nc(nc1C)C)N.O
Calculated Properties
JChem
Acid pKa
16.05395
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
0.30103117
LogD (pH = 7.4)
0.7065508
Log P
0.715212
Molar Refractivity
36.4168
Polarizability
12.346691
Polar Surface Area
64.69
Rotatable Bonds
0
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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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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