Molecule

ID:74142

General Information
Structure
Molecular Formula
C₁₁H₁₈O₄
Molecular Mass
214.25822
Exact Mass
214.12050906
Charge
0
InChI
InChI=1S/C11H18O4/c1-10(2)7(8(12)15-4)5-6-11(10,3)9(13)14/h7H,5-6H2,1-4H3,(H,13,14)
InChIKey
VFNNTVXOZWMVGX-UHFFFAOYSA-N
Canonic Smiles
COC(=O)C1CCC(C1(C)C)(C)C(=O)O
Isomeric Smiles
O(C(=O)C1C(C)(C(CC1)(C(=O)O)C)C)C
Calculated Properties
JChem
Acid pKa
4.422305
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
0.84626734
LogD (pH = 7.4)
-0.9134008
Log P
1.957307
Molar Refractivity
53.7786
Polarizability
21.596575
Polar Surface Area
63.6
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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