Molecule

ID:33250

General Information
Structure
MolImage
Molecular Formula
C₆H₉N₃O
Molecular Mass
139.15516
Exact Mass
139.07456192
Charge
0
InChI
InChI=1S/C6H9N3O/c1-5-6(3-7-10)4-9(2)8-5/h3-4,10H,1-2H3/b7-3+
InChIKey
CPZUWXGVBWUBHZ-XVNBXDOJSA-N
Canonic Smiles
Cc1nn(cc1/C=N/O)C
Isomeric Smiles
c1(c(nn(c1)C)C)/C=N/O
Calculated Properties
JChem
Acid pKa
9.348175
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
0.25393426
LogD (pH = 7.4)
0.24960199
Log P
0.25445816
Molar Refractivity
49.9586
Polarizability
13.938864
Polar Surface Area
50.41
Rotatable Bonds
1
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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