Molecule

ID:51692

General Information
Structure
MolImage
Molecular Formula
C₈H₈N₂O₂
Molecular Mass
164.16132
Exact Mass
164.05857751
Charge
0
InChI
InChI=1S/C8H8N2O2/c1-5-2-6-8(9-3-5)12-4-7(11)10-6/h2-3H,4H2,1H3,(H,10,11)
InChIKey
KGEVGJXPLWMQCD-UHFFFAOYSA-N
Canonic Smiles
Cc1cc2NC(=O)COc2nc1
Isomeric Smiles
c1c(cc2c(n1)OCC(=O)N2)C
Calculated Properties
JChem
Acid pKa
10.863309
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
0.64421856
LogD (pH = 7.4)
0.6446709
Log P
0.64482045
Molar Refractivity
44.0229
Polarizability
16.066805
Polar Surface Area
51.22
Rotatable Bonds
0
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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