Molecule

ID:67804

General Information
Structure
Molecular Formula
C₆H₈N₂O
Molecular Mass
124.14052
Exact Mass
124.06366289
Charge
0
InChI
InChI=1S/C6H8N2O/c1-9-5-2-3-6(7)8-4-5/h2-4H,1H3,(H2,7,8)
InChIKey
XJKJHILCYUUVSJ-UHFFFAOYSA-N
Canonic Smiles
COc1ccc(nc1)N
Isomeric Smiles
c1(ccc(cn1)OC)N
Calculated Properties
JChem
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-0.3143005
LogD (pH = 7.4)
0.34056833
Log P
0.3634337
Molar Refractivity
35.3782
Polarizability
13.0909605
Polar Surface Area
48.14
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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