Molecule

ID:56268

General Information
Structure
MolImage
Molecular Formula
C₇H₁₂O₃
Molecular Mass
144.16838
Exact Mass
144.07864424
Charge
0
InChI
InChI=1S/C7H12O3/c1-7(6(8)9)4-2-3-5-10-7/h2-5H2,1H3,(H,8,9)
InChIKey
KUHXTIPLGHIAGK-UHFFFAOYSA-N
Canonic Smiles
OC(=O)C1(C)CCCCO1
Isomeric Smiles
C1COC(CC1)(C)C(=O)O
Calculated Properties
JChem
Acid pKa
4.0542955
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-0.35980693
LogD (pH = 7.4)
-2.0294828
Log P
1.0976211
Molar Refractivity
35.6977
Polarizability
14.158536
Polar Surface Area
46.53
Rotatable Bonds
1
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
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Molecule Details
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References
Bioactivity
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