Molecule

ID:121840

General Information
Structure
MolImage
Molecular Formula
C₆H₈N₂O
Molecular Mass
124.14052
Exact Mass
124.06366289
Charge
0
InChI
InChI=1S/C6H8N2O/c9-6-4-2-1-3-5(4)7-8-6/h1-3H2,(H2,7,8,9)
InChIKey
SACPALZHGDYLNH-UHFFFAOYSA-N
Canonic Smiles
Oc1[nH]nc2c1CCC2
Isomeric Smiles
c12c([nH]nc1CCC2)O
Calculated Properties
JChem
Acid pKa
6.062966
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
0.84085786
LogD (pH = 7.4)
-0.2590836
Log P
0.944757
Molar Refractivity
33.437
Polarizability
12.406205
Polar Surface Area
48.91
Rotatable Bonds
0
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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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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