Molecule

ID:50623

General Information
Structure
MolImage
Molecular Formula
C₈H₈N₂O₂
Molecular Mass
164.16132
Exact Mass
164.05857751
Charge
0
InChI
InChI=1S/C8H8N2O2/c11-5-6-3-9-4-7-8(6)10-1-2-12-7/h3-5,10H,1-2H2
InChIKey
AVPDOPKJJSOXSJ-UHFFFAOYSA-N
Canonic Smiles
O=Cc1cncc2c1NCCO2
Isomeric Smiles
n1cc(c2c(c1)OCCN2)C=O
Calculated Properties
JChem
Acid pKa
19.784143
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-0.68131226
LogD (pH = 7.4)
-0.005848098
Log P
0.26165766
Molar Refractivity
45.1731
Polarizability
16.131916
Polar Surface Area
51.22
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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