Molecule

ID:136759

General Information
Structure
Molecular Formula
C₁₀H₁₈O₄
Molecular Mass
202.24752
Exact Mass
202.12050906
Charge
0
InChI
InChI=1S/C10H18O4/c1-10(2,3)7(6-9(13)14)4-5-8(11)12/h7H,4-6H2,1-3H3,(H,11,12)(H,13,14)
InChIKey
LHSCNQRBIIDZCB-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CCC(C(C)(C)C)CC(=O)O
Isomeric Smiles
CC(C)(C)C(CCC(=O)O)CC(=O)O
Calculated Properties
JChem
Acid pKa
4.312672
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
0.030554032
LogD (pH = 7.4)
-3.4940875
Log P
1.8093083
Molar Refractivity
50.9123
Polarizability
20.239363
Polar Surface Area
74.6
Rotatable Bonds
6
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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