Molecule

ID:17829

General Information
Structure
Molecular Formula
C₁₁H₁₄O₄
Molecular Mass
210.22646
Exact Mass
210.08920893
Charge
0
InChI
InChI=1S/C11H14O4/c1-3-14-9-4-6-10(7-5-9)15-8(2)11(12)13/h4-8H,3H2,1-2H3,(H,12,13)
InChIKey
VNQCEHOLSJDEMQ-UHFFFAOYSA-N
Canonic Smiles
CCOc1ccc(cc1)OC(C(=O)O)C
Isomeric Smiles
c1(ccc(cc1)OCC)OC(C(=O)O)C
Calculated Properties
JChem
Acid pKa
3.356928
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-0.067242935
LogD (pH = 7.4)
-1.351947
Log P
2.0614588
Molar Refractivity
54.3115
Polarizability
21.427761
Polar Surface Area
55.76
Rotatable Bonds
5
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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