Molecule

ID:78209

General Information
Structure
MolImage
Molecular Formula
C₆H₈N₂O
Molecular Mass
124.14052
Exact Mass
124.06366289
Charge
0
InChI
InChI=1S/C6H8N2O/c1-5-7-2-6(4-9)3-8-5/h2-3,9H,4H2,1H3
InChIKey
HOBMGFDJYBEWLS-UHFFFAOYSA-N
Canonic Smiles
OCc1cnc(nc1)C
Isomeric Smiles
n1c(ncc(c1)CO)C
Calculated Properties
JChem
Acid pKa
14.4324665
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-0.20631637
LogD (pH = 7.4)
-0.20611152
Log P
-0.20610887
Molar Refractivity
34.1626
Polarizability
12.770609
Polar Surface Area
46.01
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
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Molecule Details
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References
Bioactivity
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