Molecule

ID:3995

General Information
Structure
MolImage
Molecular Formula
C₁₀H₅O₉S₃---
Molecular Mass
365.3363
Exact Mass
364.90956974
Charge
-3
InChI
InChI=1S/C10H8O9S3/c11-20(12,13)7-1-2-9-6(3-7)4-8(21(14,15)16)5-10(9)22(17,18)19/h1-5H,(H,11,12,13)(H,14,15,16)(H,17,18,19)/p-3
InChIKey
ZPBSAMLXSQCSOX-UHFFFAOYSA-K
Canonic Smiles
[O-]S(=O)(=O)c1ccc2c(c1)cc(cc2S(=O)(=O)[O-])S(=O)(=O)[O-]
Isomeric Smiles
c1(cc(cc2cc(ccc12)S(=O)(=O)[O-])S(=O)(=O)[O-])S(=O)(=O)[O-]
Calculated Properties
JChem
LogD (pH = 7.4)
-6.62
LogD (pH = 5.5)
-6.62
Log P
0.51
Rotatable Bonds
3
H Donor
0
H Acceptors
9
Lipinski's Rule of Five
true
Acid pKa
-3.27
Polar Surface Area
171.60
Polarizability
30.29
Molar Refractivity
71.01
LOG S
-2.24
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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