Molecule

ID:71031

General Information
Structure
MolImage
Molecular Formula
C₈H₈N₂O₂
Molecular Mass
164.16132
Exact Mass
164.05857751
Charge
0
InChI
InChI=1S/C8H8N2O2/c9-5-2-1-3-6-8(5)10-7(11)4-12-6/h1-3H,4,9H2,(H,10,11)
InChIKey
GXGYWLOHPYNWFE-UHFFFAOYSA-N
Canonic Smiles
O=C1COc2c(N1)c(N)ccc2
Isomeric Smiles
c12NC(=O)COc1cccc2N
Calculated Properties
JChem
Acid pKa
11.539559
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-0.075493045
LogD (pH = 7.4)
-0.07435684
Log P
-0.07431202
Molar Refractivity
45.5255
Polarizability
16.324856
Polar Surface Area
64.35
Rotatable Bonds
0
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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