Molecule

ID:74151

General Information
Structure
Molecular Formula
C₁₁H₁₄O₄
Molecular Mass
210.22646
Exact Mass
210.08920893
Charge
0
InChI
InChI=1S/C11H14O4/c1-3-6-15-10-7-8(11(12)13)4-5-9(10)14-2/h4-5,7H,3,6H2,1-2H3,(H,12,13)
InChIKey
PGFBXGVRMFTYGX-UHFFFAOYSA-N
Canonic Smiles
COc1ccc(cc1OCCC)C(=O)O
Isomeric Smiles
OC(=O)c1cc(c(cc1)OC)OCCC
Calculated Properties
JChem
Acid pKa
4.141853
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
0.8209537
LogD (pH = 7.4)
-0.87734824
Log P
2.1948166
Molar Refractivity
55.5132
Polarizability
21.40209
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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