Molecule

ID:124338

General Information
Structure
MolImage
Molecular Formula
C₉H₁₃NO₅S
Molecular Mass
247.26822
Exact Mass
247.05144352
Charge
0
InChI
InChI=1S/C9H13NO5S/c1-14-9(11)7-10(16(2,12)13)6-8-4-3-5-15-8/h3-5H,6-7H2,1-2H3
InChIKey
SELGYHIWYDQVHL-UHFFFAOYSA-N
Canonic Smiles
COC(=O)CN(S(=O)(=O)C)Cc1ccco1
Isomeric Smiles
S(=O)(=O)(N(CC(=O)OC)Cc1occc1)C
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
-0.67930025
LogD (pH = 7.4)
-0.67930025
Log P
-0.67930025
Molar Refractivity
55.7175
Polarizability
22.648167
Polar Surface Area
76.82
Rotatable Bonds
5
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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