Molecule

ID:1443

General Information
Structure
MolImage
Molecular Formula
C₁₆H₁₂O₆
Molecular Mass
300.26288
Exact Mass
300.0633881
Charge
0
InChI
InChI=1S/C16H12O6/c1-6-11-13(16-9(21-6)5-10(18)22-16)14(19)7-3-2-4-8(17)12(7)15(11)20/h2-4,6,9,16-17H,5H2,1H3/t6-,9-,16-/m0/s1
InChIKey
XUWPJKDMEZSVTP-UOSCCXBLSA-N
Canonic Smiles
O=C1C[C@H]2[C@H](O1)C1=C([C@@H](O2)C)C(=O)c2c(C1=O)cccc2O
Isomeric Smiles
c1cc2c(c(c1)O)C(=O)C1=C(C2=O)[C@@H]2[C@@H](O[C@H]1C)CC(=O)O2
Calculated Properties
JChem
Acid pKa
9.412552
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
1.4574364
LogD (pH = 7.4)
1.4533235
Log P
1.4574891
Molar Refractivity
74.2609
Polarizability
28.59096
Polar Surface Area
89.9
Rotatable Bonds
0
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
1.98
LOG S
-2.19
Solubility (Water)
1.95e+00 g/l
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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