Molecule

ID:18505

General Information
Structure
MolImage
Molecular Formula
C₇H₁₂O₃
Molecular Mass
144.16838
Exact Mass
144.07864424
Charge
0
InChI
InChI=1S/C7H12O3/c8-7(9)4-3-6-2-1-5-10-6/h6H,1-5H2,(H,8,9)
InChIKey
WUPHOULIZUERAE-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CCC1CCCO1
Isomeric Smiles
C(=O)(CCC1OCCC1)O
Calculated Properties
JChem
Acid pKa
4.554613
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-0.39713675
LogD (pH = 7.4)
-2.1705368
Log P
0.5937712
Molar Refractivity
35.7627
Polarizability
14.158536
Polar Surface Area
46.53
Rotatable Bonds
3
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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