Molecule

ID:37271

General Information
Structure
Molecular Formula
C₁₆H₁₆O₄
Molecular Mass
272.29584
Exact Mass
272.10485899
Charge
0
InChI
InChI=1S/C16H16O4/c1-11-4-3-5-12(8-11)10-20-14-7-6-13(16(17)18)9-15(14)19-2/h3-9H,10H2,1-2H3,(H,17,18)
InChIKey
GXKAZCBDYCYSBE-UHFFFAOYSA-N
Canonic Smiles
COc1cc(ccc1OCc1cccc(c1)C)C(=O)O
Isomeric Smiles
c1cc(cc(c1OCc1cccc(c1)C)OC)C(=O)O
Calculated Properties
JChem
Acid pKa
4.132813
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
2.1709151
LogD (pH = 7.4)
0.47535464
Log P
3.5533807
Molar Refractivity
75.8944
Polarizability
29.043753
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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