Molecule

ID:64548

General Information
Structure
MolImage
Molecular Formula
C₇H₈N₂O₃
Molecular Mass
168.15002
Exact Mass
168.05349213
Charge
0
InChI
InChI=1S/C7H8N2O3/c1-11-6-3-7(12-2)9-5(4-10)8-6/h3-4H,1-2H3
InChIKey
RYWHUOXVOLTFRL-UHFFFAOYSA-N
Canonic Smiles
COc1cc(OC)nc(n1)C=O
Isomeric Smiles
n1c(nc(cc1OC)OC)C=O
Calculated Properties
JChem
H Acceptors
5
H Donor
0
LogD (pH = 5.5)
1.6967158
LogD (pH = 7.4)
1.6967824
Log P
1.6967832
Molar Refractivity
42.5074
Polarizability
15.584009
Polar Surface Area
61.31
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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