Molecule

ID:76577

General Information
Structure
MolImage
Molecular Formula
C₆H₉N₃O₃
Molecular Mass
171.15396
Exact Mass
171.06439116
Charge
0
InChI
InChI=1S/C6H9N3O3/c10-6-5(7-12-8-6)9-1-3-11-4-2-9/h1-4H2,(H,8,10)
InChIKey
SQJSBCUEGGTNLL-UHFFFAOYSA-N
Canonic Smiles
Oc1nonc1N1CCOCC1
Isomeric Smiles
n1c(O)c(no1)N1CCOCC1
Calculated Properties
JChem
Acid pKa
3.5543215
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
-1.1011269
LogD (pH = 7.4)
-1.2533207
Log P
0.33698425
Molar Refractivity
42.5396
Polarizability
14.729103
Polar Surface Area
71.62
Rotatable Bonds
1
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
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References
Bioactivity
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