Molecule

ID:15469

General Information
Structure
Molecular Formula
C₆H₈N₂O
Molecular Mass
124.14052
Exact Mass
124.06366289
Charge
0
InChI
InChI=1S/C6H8N2O/c1-9-6-5(7)3-2-4-8-6/h2-4H,7H2,1H3
InChIKey
YXFAOWYMDGUFIQ-UHFFFAOYSA-N
Canonic Smiles
COc1ncccc1N
Isomeric Smiles
c1cnc(c(c1)N)OC
Calculated Properties
JChem
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
0.36028486
LogD (pH = 7.4)
0.3633939
Log P
0.3634337
Molar Refractivity
35.3782
Polarizability
13.095825
Polar Surface Area
48.14
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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