Molecule

ID:61069

General Information
Structure
MolImage
Molecular Formula
C₆H₉N₃O₂
Molecular Mass
155.15456
Exact Mass
155.06947654
Charge
0
InChI
InChI=1S/C6H9N3O2/c1-3-4(6(10)11-2)5(7)9-8-3/h1-2H3,(H3,7,8,9)
InChIKey
CXAHIUONPHHSTL-UHFFFAOYSA-N
Canonic Smiles
COC(=O)c1c(N)[nH]nc1C
Isomeric Smiles
c1(c([nH]nc1C)N)C(=O)OC
Calculated Properties
JChem
Acid pKa
8.899846
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
0.31874004
LogD (pH = 7.4)
0.30940488
Log P
0.322642
Molar Refractivity
40.3159
Polarizability
14.551088
Polar Surface Area
81.0
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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