Molecule

ID:76703

General Information
Structure
MolImage
Molecular Formula
C₆H₈N₆O₄
Molecular Mass
228.16552
Exact Mass
228.06070277
Charge
0
InChI
InChI=1S/C6H8N6O4/c7-3-5(11-15-9-3)13-1-2-14-6-4(8)10-16-12-6/h1-2H2,(H2,7,9)(H2,8,10)
InChIKey
GZQJLXMZKFGUSF-UHFFFAOYSA-N
Canonic Smiles
Nc1nonc1OCCOc1nonc1N
Isomeric Smiles
n1c(c(no1)OCCOc1nonc1N)N
Calculated Properties
JChem
Acid pKa
11.662639
H Acceptors
8
H Donor
2
LogD (pH = 5.5)
-0.64270735
LogD (pH = 7.4)
-0.6427294
Log P
-0.64270705
Molar Refractivity
54.4694
Polarizability
17.940594
Polar Surface Area
148.34
Rotatable Bonds
5
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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