Molecule

ID:13451

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₇NO₆S
Molecular Mass
315.34218
Exact Mass
315.07765827
Charge
0
InChI
InChI=1S/C13H17NO6S/c1-8(2)12(13(15)16)14-21(17,18)9-3-4-10-11(7-9)20-6-5-19-10/h3-4,7-8,12,14H,5-6H2,1-2H3,(H,15,16)
InChIKey
MPTAGPDKOCKSRA-UHFFFAOYSA-N
Canonic Smiles
CC(C(C(=O)O)NS(=O)(=O)c1ccc2c(c1)OCCO2)C
Isomeric Smiles
C1COc2c(O1)ccc(c2)S(=O)(=O)NC(C(=O)O)C(C)C
Calculated Properties
Provided by Enamine
CLogP
2.17
H Donor
2
Polar Surface Area
101.93
Rotatable Bonds
4
JChem
Log P
1.25
LogD (pH = 7.4)
-2.23
LogD (pH = 5.5)
-1.29
Rotatable Bonds
4
H Donor
2
H Acceptors
6
Polar Surface Area
101.93
Molar Refractivity
73
Polarizability
30.50
Acid pKa
2.91
Lipinski's Rule of Five
true
LOG S
-3.27
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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