Molecule

ID:5930

General Information
Structure
MolImage
Molecular Formula
C₁₁H₈N₂O₆S₂
Molecular Mass
328.32102
Exact Mass
327.98237799
Charge
0
InChI
InChI=1S/C11H8N2O6S2/c14-11(15)10-9(4-5-20-10)21(18,19)12-7-2-1-3-8(6-7)13(16)17/h1-6,12H,(H,14,15)
InChIKey
CITCNTPVKZFUAJ-UHFFFAOYSA-N
Canonic Smiles
[O-][N+](=O)c1cccc(c1)NS(=O)(=O)c1ccsc1C(=O)O
Isomeric Smiles
N(c1cccc(c1)[N+](=O)[O-])S(=O)(=O)c1c(scc1)C(=O)O
Calculated Properties
JChem
Acid pKa
3.0618865
H Acceptors
6
H Donor
2
LogD (pH = 5.5)
-0.43848202
LogD (pH = 7.4)
-1.8161271
Log P
1.9713596
Molar Refractivity
74.361
Polarizability
28.38032
Polar Surface Area
129.29
Rotatable Bonds
4
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
2.03
LOG S
-4.67
Solubility (Water)
6.98e-03 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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