Molecule

ID:68942

General Information
Structure
Molecular Formula
C₆H₇N₃O₂
Molecular Mass
153.13868
Exact Mass
153.05382648
Charge
0
InChI
InChI=1S/C6H5N3O.H2O/c10-9-6-4-2-1-3-5(6)7-8-9;/h1-4,10H;1H2
InChIKey
PJUPKRYGDFTMTM-UHFFFAOYSA-N
Canonic Smiles
On1nnc2c1cccc2.O
Isomeric Smiles
n1(nnc2c1cccc2)O.O
Calculated Properties
JChem
Acid pKa
6.879821
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
0.61130553
LogD (pH = 7.4)
2.3284598E-4
Log P
0.6289771
Molar Refractivity
46.142
Polarizability
14.381903
Polar Surface Area
50.94
Rotatable Bonds
0
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
References
Bioactivity
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