Molecule

ID:128898

General Information
Structure
MolImage
Molecular Formula
C₁₆H₁₃O₇+
Molecular Mass
317.27022
Exact Mass
317.06612776
Charge
1
InChI
InChI=1S/C16H12O7/c1-22-14-3-7(2-11(19)15(14)21)16-12(20)6-9-10(18)4-8(17)5-13(9)23-16/h2-6H,1H3,(H4-,17,18,19,20,21)/p+1
InChIKey
AFOLOMGWVXKIQL-UHFFFAOYSA-O
Canonic Smiles
COc1cc(cc(c1O)O)c1[o+]c2cc(O)cc(c2cc1O)O
Isomeric Smiles
Oc1cc(cc(OC)c1O)c1[o+]c2cc(O)cc(O)c2cc1O
Calculated Properties
JChem
Acid pKa
5.993088
H Acceptors
6
H Donor
5
LogD (pH = 5.5)
2.6755946
LogD (pH = 7.4)
0.82565147
Log P
2.7976
Molar Refractivity
90.5763
Polarizability
32.867905
Polar Surface Area
123.52
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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