Molecule

ID:76576

General Information
Structure
MolImage
Molecular Formula
C₆H₉N₃O₂
Molecular Mass
155.15456
Exact Mass
155.06947654
Charge
0
InChI
InChI=1S/C6H9N3O2/c10-6-5(7-11-8-6)9-3-1-2-4-9/h1-4H2,(H,8,10)
InChIKey
KDJZYIIJROWOHS-UHFFFAOYSA-N
Canonic Smiles
Oc1nonc1N1CCCC1
Isomeric Smiles
N1(c2nonc2O)CCCC1
Calculated Properties
JChem
Acid pKa
3.5565825
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-0.47626787
LogD (pH = 7.4)
-0.62916785
Log P
0.96128213
Molar Refractivity
41.0061
Polarizability
13.9561825
Polar Surface Area
62.39
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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