Molecule

ID:119950

General Information
Structure
MolImage
Molecular Formula
C₁₇H₁₄O₆
Molecular Mass
314.28946
Exact Mass
314.07903817
Charge
0
InChI
InChI=1S/C17H14O6/c1-21-12-6-3-9(7-14(12)22-2)15-16(19)11-5-4-10(18)8-13(11)23-17(15)20/h3-8,18-19H,1-2H3
InChIKey
QKJMWQMXQVPZBX-UHFFFAOYSA-N
Canonic Smiles
COc1cc(ccc1OC)c1c(=O)oc2c(c1O)ccc(c2)O
Isomeric Smiles
c1(c(c2c(oc1=O)cc(cc2)O)O)c1cc(c(cc1)OC)OC
Calculated Properties
JChem
Acid pKa
6.5976076
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
2.0455992
LogD (pH = 7.4)
1.1401827
Log P
2.0789926
Molar Refractivity
82.8003
Polarizability
31.641565
Polar Surface Area
85.22
Rotatable Bonds
3
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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