Molecule

ID:32161

General Information
Structure
Molecular Formula
C₆H₇N₃O
Molecular Mass
137.13928
Exact Mass
137.05891186
Charge
0
InChI
InChI=1S/C6H7N3O/c7-6(9-10)5-1-3-8-4-2-5/h1-4,10H,(H2,7,9)
InChIKey
ZUUATXHRJFHSGO-UHFFFAOYSA-N
Canonic Smiles
O/N=C(\c1ccncc1)/N
Isomeric Smiles
C(=N\O)(\c1ccncc1)/N
Calculated Properties
JChem
Acid pKa
11.364196
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
-0.35149735
LogD (pH = 7.4)
-0.32750365
Log P
-0.32713985
Molar Refractivity
36.9233
Polarizability
13.827816
Polar Surface Area
71.5
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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