Molecule

ID:80352

General Information
Structure
Molecular Formula
C₁₁H₁₃NO₆S
Molecular Mass
287.28902
Exact Mass
287.04635814
Charge
0
InChI
InChI=1S/C11H13NO6S/c1-12(19(3,16)17)9-5-7(10(13)14)4-8(6-9)11(15)18-2/h4-6H,1-3H3,(H,13,14)
InChIKey
FLJKJNQTDSNBLQ-UHFFFAOYSA-N
Canonic Smiles
COC(=O)c1cc(cc(c1)N(S(=O)(=O)C)C)C(=O)O
Isomeric Smiles
O=S(=O)(N(c1cc(cc(c1)C(=O)OC)C(=O)O)C)C
Calculated Properties
JChem
Acid pKa
3.7371087
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
-1.5318326
LogD (pH = 7.4)
-3.059019
Log P
0.23112093
Molar Refractivity
66.9194
Polarizability
26.24948
Polar Surface Area
100.98
Rotatable Bonds
4
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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