Molecule

ID:136992

General Information
Structure
Molecular Formula
C₁₉H₁₃NaO₇S
Molecular Mass
408.35709
Exact Mass
408.02796804
Charge
0
InChI
InChI=1S/C19H14O7S.Na/c20-14-7-5-11(9-16(14)22)19(12-6-8-15(21)17(23)10-12)13-3-1-2-4-18(13)27(24,25)26;/h1-10,20,22-23H,(H,24,25,26);/q;+1/p-1
InChIKey
FZXSEGGCKNXPSQ-UHFFFAOYSA-M
Canonic Smiles
OC1=C/C(=C(/c2ccccc2S(=O)(=O)[O-])\c2ccc(c(c2)O)O)/C=CC1=O.[Na+]
Isomeric Smiles
c1ccc(c(c1)/C(=C/1\C=CC(=O)C(=C1)O)/c1ccc(c(c1)O)O)S(=O)(=O)[O-].[Na+]
Calculated Properties
JChem
Acid pKa
-2.0412698
H Acceptors
7
H Donor
3
LogD (pH = 5.5)
0.13795026
LogD (pH = 7.4)
0.11311208
Log P
2.5146704
Molar Refractivity
109.5113
Polarizability
37.87129
Polar Surface Area
134.96
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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