Molecule

ID:129175

General Information
Structure
MolImage
Molecular Formula
C₁₆H₁₃O₇+
Molecular Mass
317.27022
Exact Mass
317.06612776
Charge
1
InChI
InChI=1S/C16H12O7/c1-22-13-4-8(17)5-14-9(13)6-12(20)16(23-14)7-2-10(18)15(21)11(19)3-7/h2-6H,1H3,(H4-,17,18,19,20,21)/p+1
InChIKey
SVUQABVHSHQZHD-UHFFFAOYSA-O
Canonic Smiles
COc1cc(O)cc2c1cc(O)c([o+]2)c1cc(O)c(c(c1)O)O
Isomeric Smiles
COc1cc(cc2c1cc(c([o+]2)c1cc(c(c(c1)O)O)O)O)O
Calculated Properties
JChem
Acid pKa
6.0560985
H Acceptors
6
H Donor
5
LogD (pH = 5.5)
2.692283
LogD (pH = 7.4)
1.0486591
Log P
2.7976
Molar Refractivity
90.5763
Polarizability
32.868088
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
Click here to submit data
Related Proteins
No Data Available
Click here to submit data
Molecular Spectra
No Data Available
Click here to submit data
Molecule Details
References
Bioactivity
Navigation