Molecule

ID:17392

General Information
Structure
MolImage
Molecular Formula
C₇H₁₂O₄
Molecular Mass
160.16778
Exact Mass
160.07355886
Charge
0
InChI
InChI=1S/C7H12O4/c8-7(9)5-10-4-6-2-1-3-11-6/h6H,1-5H2,(H,8,9)
InChIKey
WUSSSFZIJIQZKA-UHFFFAOYSA-N
Canonic Smiles
OC(=O)COCC1CCCO1
Isomeric Smiles
C1(COCC(=O)O)CCCO1
Calculated Properties
JChem
Acid pKa
3.9078655
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-1.576993
LogD (pH = 7.4)
-3.188388
Log P
0.021121772
Molar Refractivity
37.3518
Polarizability
14.912783
Polar Surface Area
55.76
Rotatable Bonds
4
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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