Molecule

ID:76828

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₇NO₅S
Molecular Mass
299.34278
Exact Mass
299.08274365
Charge
0
InChI
InChI=1S/C13H17NO5S/c1-9-7-14(8-10(2)19-9)20(17,18)12-5-3-4-11(6-12)13(15)16/h3-6,9-10H,7-8H2,1-2H3,(H,15,16)
InChIKey
SHIDBEVAWHWDFA-UHFFFAOYSA-N
Canonic Smiles
CC1OC(C)CN(C1)S(=O)(=O)c1cccc(c1)C(=O)O
Isomeric Smiles
S(=O)(=O)(N1CC(C)OC(C1)C)c1cccc(c1)C(=O)O
Calculated Properties
Provided by Enamine
CLogP
2.24
H Donor
1
Polar Surface Area
83.91
Rotatable Bonds
2
JChem
Log P
1.30
LogD (pH = 7.4)
-2.18
LogD (pH = 5.5)
-1.17
Rotatable Bonds
2
H Donor
1
H Acceptors
5
Polar Surface Area
83.91
Molar Refractivity
73
Polarizability
29.70
Acid pKa
2.99
Lipinski's Rule of Five
true
LOG S
-2.53
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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