Molecule

ID:134334

General Information
Structure
MolImage
Molecular Formula
C₇H₁₀O₄
Molecular Mass
158.1519
Exact Mass
158.0579088
Charge
0
InChI
InChI=1S/C7H10O4/c1-5(8)4-6(9)2-3-7(10)11/h2-4H2,1H3,(H,10,11)
InChIKey
WYEPBHZLDUPIOD-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CCC(=O)CC(=O)C
Isomeric Smiles
CC(=O)CC(=O)CCC(=O)O
Calculated Properties
JChem
LogD (pH = 7.4)
-2.92
LogD (pH = 5.5)
-1.21
Log P
0.15
Rotatable Bonds
5
H Donor
1
H Acceptors
4
Lipinski's Rule of Five
true
Acid pKa
4.15
Polar Surface Area
71.44
Polarizability
15.12
Molar Refractivity
36.98
LOG S
0.24
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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