Molecule

ID:13452

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₇NO₆S₂
Molecular Mass
347.40718
Exact Mass
347.04972927
Charge
0
InChI
InChI=1S/C13H17NO6S2/c1-21-7-4-10(13(15)16)14-22(17,18)9-2-3-11-12(8-9)20-6-5-19-11/h2-3,8,10,14H,4-7H2,1H3,(H,15,16)
InChIKey
QTBNGVGNHZWMBT-UHFFFAOYSA-N
Canonic Smiles
CSCCC(C(=O)O)NS(=O)(=O)c1ccc2c(c1)OCCO2
Isomeric Smiles
C1COc2c(O1)ccc(c2)S(=O)(=O)NC(C(=O)O)CCSC
Calculated Properties
Provided by Enamine
CLogP
1.39
H Donor
2
Polar Surface Area
101.93
Rotatable Bonds
6
JChem
Log P
1.01
LogD (pH = 7.4)
-2.47
LogD (pH = 5.5)
-1.49
Rotatable Bonds
6
H Donor
2
H Acceptors
6
Polar Surface Area
101.93
Molar Refractivity
81
Polarizability
33.93
Acid pKa
2.96
Lipinski's Rule of Five
true
LOG S
-3.07
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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