Molecule

ID:23739

General Information
Structure
MolImage
Molecular Formula
C₆H₈N₂O
Molecular Mass
124.14052
Exact Mass
124.06366289
Charge
0
InChI
InChI=1S/C6H8N2O/c1-9-6-4-2-3-5(7)8-6/h2-4H,1H3,(H2,7,8)
InChIKey
DEUALFRBMNMGDS-UHFFFAOYSA-N
Canonic Smiles
COc1cccc(n1)N
Isomeric Smiles
c1c(nc(cc1)N)OC
Calculated Properties
JChem
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
0.8815656
LogD (pH = 7.4)
0.95684
Log P
0.9578912
Molar Refractivity
35.6917
Polarizability
13.094472
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
No Data Available
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Molecule Details
References
Bioactivity
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