Molecule

ID:70047

General Information
Structure
MolImage
Molecular Formula
C₈H₁₀O₄
Molecular Mass
170.1626
Exact Mass
170.0579088
Charge
0
InChI
InChI=1S/C8H10O4/c9-7(10)5-3-1-2-4-6(5)8(11)12/h1-2,5-6H,3-4H2,(H,9,10)(H,11,12)/t5-,6+
InChIKey
ILUAAIDVFMVTAU-OLQVQODUSA-N
Canonic Smiles
OC(=O)[C@@H]1CC=CC[C@@H]1C(=O)O
Isomeric Smiles
[C@@H]1([C@H](CC=CC1)C(=O)O)C(=O)O
Calculated Properties
JChem
Acid pKa
3.8187265
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
-1.0813432
LogD (pH = 7.4)
-4.0315948
Log P
0.75097936
Molar Refractivity
41.2024
Polarizability
15.641671
Polar Surface Area
74.6
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
Molecule Details
References
Bioactivity
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