Molecule

ID:108045

General Information
Structure
MolImage
Molecular Formula
C₇H₁₂O₄
Molecular Mass
160.16778
Exact Mass
160.07355886
Charge
0
InChI
InChI=1S/C7H12O4/c1-3-7(2,6(10)11)4-5(8)9/h3-4H2,1-2H3,(H,8,9)(H,10,11)
InChIKey
FDYJJKHDNNVUDR-UHFFFAOYSA-N
Canonic Smiles
CCC(C(=O)O)(CC(=O)O)C
Isomeric Smiles
CCC(C)(CC(=O)O)C(=O)O
Calculated Properties
JChem
Acid pKa
4.2280984
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
-0.3085301
LogD (pH = 7.4)
-3.4548888
Log P
1.1450863
Molar Refractivity
37.2135
Polarizability
14.779827
Polar Surface Area
74.6
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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