Molecule

ID:117338

General Information
Structure
MolImage
Molecular Formula
C₈H₉NO₄
Molecular Mass
183.16136
Exact Mass
183.05315777
Charge
0
InChI
InChI=1S/C8H9NO4/c1-9-4-7(13-2)6(10)3-5(9)8(11)12/h3-4H,1-2H3,(H,11,12)
InChIKey
SYCVGWMCLLOFIC-UHFFFAOYSA-N
Canonic Smiles
COc1cn(C)c(cc1=O)C(=O)O
Isomeric Smiles
c1(cc(=O)c(cn1C)OC)C(=O)O
Calculated Properties
JChem
Acid pKa
3.2032006
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
-2.123857
LogD (pH = 7.4)
-3.294449
Log P
0.15042913
Molar Refractivity
46.935
Polarizability
16.790228
Polar Surface Area
66.84
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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