Molecule

ID:35083

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₂N₂O₆S
Molecular Mass
300.28778
Exact Mass
300.04160711
Charge
0
InChI
InChI=1S/C11H12N2O6S/c1-12(6-10(14)15)20(17,18)7-3-4-8-9(5-7)19-11(16)13(8)2/h3-5H,6H2,1-2H3,(H,14,15)
InChIKey
ASNQSIBASOFEOP-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CN(S(=O)(=O)c1ccc2c(c1)oc(=O)n2C)C
Isomeric Smiles
S(=O)(=O)(N(CC(=O)O)C)c1cc2oc(=O)n(c2cc1)C
Calculated Properties
JChem
Acid pKa
2.500097
H Acceptors
6
H Donor
1
LogD (pH = 5.5)
-3.1608744
LogD (pH = 7.4)
-3.7842903
Log P
-0.2729411
Molar Refractivity
67.416
Polarizability
26.709711
Polar Surface Area
104.22
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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