Molecule

ID:76927

General Information
Structure
MolImage
Molecular Formula
C₇H₁₂O₄
Molecular Mass
160.16778
Exact Mass
160.07355886
Charge
0
InChI
InChI=1S/C7H12O4/c1-7(2,3)11-6(10)4-5(8)9/h4H2,1-3H3,(H,8,9)
InChIKey
NGGGZUAEOKRHMA-UHFFFAOYSA-N
Canonic Smiles
O=C(OC(C)(C)C)CC(=O)O
Isomeric Smiles
O(C(C)(C)C)C(=O)CC(=O)O
Calculated Properties
JChem
Acid pKa
4.201925
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-0.44812736
LogD (pH = 7.4)
-2.1634092
Log P
0.86873645
Molar Refractivity
37.5625
Polarizability
15.012891
Polar Surface Area
63.6
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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