Molecule

ID:33747

General Information
Structure
Molecular Formula
C₁₁H₁₄O₄
Molecular Mass
210.22646
Exact Mass
210.08920893
Charge
0
InChI
InChI=1S/C11H14O4/c1-3-15-7-9-6-8(11(12)13)4-5-10(9)14-2/h4-6H,3,7H2,1-2H3,(H,12,13)
InChIKey
YAODNZKZSDFQHS-UHFFFAOYSA-N
Canonic Smiles
CCOCc1cc(ccc1OC)C(=O)O
Isomeric Smiles
C(=O)(c1cc(c(cc1)OC)COCC)O
Calculated Properties
JChem
Acid pKa
4.3126783
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
0.4930562
LogD (pH = 7.4)
-1.2479843
Log P
1.7057421
Molar Refractivity
56.0931
Polarizability
21.410206
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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