Molecule

ID:32467

General Information
Structure
MolImage
Molecular Formula
C₇H₈N₂O₃
Molecular Mass
168.15002
Exact Mass
168.05349213
Charge
0
InChI
InChI=1S/C7H8N2O3/c1-12-5-3-9-2-4(8)6(5)7(10)11/h2-3H,8H2,1H3,(H,10,11)
InChIKey
FEPJDBLYVHAGMW-UHFFFAOYSA-N
Canonic Smiles
COc1cncc(c1C(=O)O)N
Isomeric Smiles
c1(cncc(c1C(=O)O)N)OC
Calculated Properties
JChem
Acid pKa
5.044879
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
-0.5146189
LogD (pH = 7.4)
-2.257783
Log P
0.076559074
Molar Refractivity
42.3209
Polarizability
15.521945
Polar Surface Area
85.44
Rotatable Bonds
2
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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