Molecule

ID:65480

General Information
Structure
MolImage
Molecular Formula
C₇H₈N₂O₃
Molecular Mass
168.15002
Exact Mass
168.05349213
Charge
0
InChI
InChI=1S/C7H8N2O3/c1-2-12-6(10)5-3-4-8-7(11)9-5/h3-4H,2H2,1H3,(H,8,9,11)
InChIKey
NMPUSNGXXUGWPD-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)c1ccnc(n1)O
Isomeric Smiles
c1(nc(ccn1)C(=O)OCC)O
Calculated Properties
JChem
Acid pKa
12.869729
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
0.9710914
LogD (pH = 7.4)
0.97108996
Log P
0.9710914
Molar Refractivity
41.0511
Polarizability
15.525753
Polar Surface Area
72.31
Rotatable Bonds
3
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
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References
Bioactivity
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