Molecule

ID:129894

General Information
Structure
MolImage
Molecular Formula
C₁₆H₁₄O₆
Molecular Mass
302.27876
Exact Mass
302.07903817
Charge
0
InChI
InChI=1S/C16H14O6/c1-21-13-3-2-8(5-11(13)18)14-6-9-4-10(17)7-12(19)15(9)16(20)22-14/h2-5,7,14,17-19H,6H2,1H3
InChIKey
MZKMQBPFGDJUFV-UHFFFAOYSA-N
Canonic Smiles
COc1ccc(cc1O)C1OC(=O)c2c(C1)cc(cc2O)O
Isomeric Smiles
COc1c(cc(cc1)C1Cc2cc(cc(c2C(=O)O1)O)O)O
Calculated Properties
JChem
Acid pKa
8.482597
H Acceptors
5
H Donor
3
LogD (pH = 5.5)
3.1820357
LogD (pH = 7.4)
3.1480806
Log P
3.1824841
Molar Refractivity
78.0816
Polarizability
29.84053
Polar Surface Area
96.22
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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