Molecule

ID:69694

General Information
Structure
MolImage
Molecular Formula
C₇H₁₂O₃
Molecular Mass
144.16838
Exact Mass
144.07864424
Charge
0
InChI
InChI=1S/C7H12O3/c1-5(2)6(8)4-7(9)10-3/h5H,4H2,1-3H3
InChIKey
HNNFDXWDCFCVDM-UHFFFAOYSA-N
Canonic Smiles
COC(=O)CC(=O)C(C)C
Isomeric Smiles
C(=O)(CC(=O)C(C)C)OC
Calculated Properties
JChem
Acid pKa
10.211283
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
1.387916
LogD (pH = 7.4)
1.3872551
Log P
1.3879244
Molar Refractivity
36.5094
Polarizability
14.501429
Polar Surface Area
43.37
Rotatable Bonds
4
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
No Data Available
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Molecule Details
References
Bioactivity
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