Molecule

ID:63188

General Information
Structure
MolImage
Molecular Formula
C₇H₁₂O₃
Molecular Mass
144.16838
Exact Mass
144.07864424
Charge
0
InChI
InChI=1S/C7H12O3/c8-7(9)5-6-1-3-10-4-2-6/h6H,1-5H2,(H,8,9)
InChIKey
PBXYNWPYMVWJAH-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CC1CCOCC1
Isomeric Smiles
C1(CCOCC1)CC(=O)O
Calculated Properties
JChem
Acid pKa
4.5520134
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-0.60697514
LogD (pH = 7.4)
-2.3801954
Log P
0.38626155
Molar Refractivity
35.9695
Polarizability
14.158536
Polar Surface Area
46.53
Rotatable Bonds
2
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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