Molecule

ID:127918

General Information
Structure
MolImage
Molecular Formula
C₁₆H₁₂O₇
Molecular Mass
316.26228
Exact Mass
316.05830272
Charge
0
InChI
InChI=1S/C16H12O7/c1-22-11-4-7(2-3-9(11)18)16-15(21)14(20)13-10(19)5-8(17)6-12(13)23-16/h2-6,17-19,21H,1H3
InChIKey
IZQSVPBOUDKVDZ-UHFFFAOYSA-N
Canonic Smiles
COc1cc(ccc1O)c1oc2cc(O)cc(c2c(=O)c1O)O
Isomeric Smiles
COc1c(ccc(c1)c1c(c(=O)c2c(cc(cc2o1)O)O)O)O
Calculated Properties
JChem
Acid pKa
6.381414
H Acceptors
7
H Donor
4
LogD (pH = 5.5)
2.2488089
LogD (pH = 7.4)
1.1663433
Log P
2.3021934
Molar Refractivity
81.3445
Polarizability
30.311304
Polar Surface Area
116.45
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
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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