Molecule

ID:34821

General Information
Structure
MolImage
Molecular Formula
C₈H₉NO₄
Molecular Mass
183.16136
Exact Mass
183.05315777
Charge
0
InChI
InChI=1S/C8H9NO4/c1-12-6-4-3-5(8(10)11)7(9-6)13-2/h3-4H,1-2H3,(H,10,11)
InChIKey
SDJQZCSCHUIITF-UHFFFAOYSA-N
Canonic Smiles
COc1nc(OC)ccc1C(=O)O
Isomeric Smiles
c1(c(nc(cc1)OC)OC)C(=O)O
Calculated Properties
JChem
Acid pKa
4.4818773
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
0.23006552
LogD (pH = 7.4)
-1.53693
Log P
1.2867289
Molar Refractivity
44.7107
Polarizability
16.91496
Polar Surface Area
68.65
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
References
Bioactivity
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