Molecule

ID:30415

General Information
Structure
MolImage
Molecular Formula
C₈H₉NO₄
Molecular Mass
183.16136
Exact Mass
183.05315777
Charge
0
InChI
InChI=1S/C8H9NO4/c1-5-2-6(10)3-7(11)9(5)4-8(12)13/h2-3,10H,4H2,1H3,(H,12,13)
InChIKey
JLGJWODOUODIBY-UHFFFAOYSA-N
Canonic Smiles
OC(=O)Cn1c(C)cc(cc1=O)O
Isomeric Smiles
n1(c(=O)cc(cc1C)O)CC(=O)O
Calculated Properties
JChem
Acid pKa
3.7195623
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
-2.2584546
LogD (pH = 7.4)
-3.7861383
Log P
-0.47841957
Molar Refractivity
46.738
Polarizability
16.723381
Polar Surface Area
77.84
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
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Molecule Details
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References
Bioactivity
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