Molecule

ID:30268

General Information
Structure
MolImage
Molecular Formula
C₉H₁₇NO₄S
Molecular Mass
235.30058
Exact Mass
235.08782903
Charge
0
InChI
InChI=1S/C9H17NO4S/c1-2-3-8(9(11)12)10-7-4-5-15(13,14)6-7/h7-8,10H,2-6H2,1H3,(H,11,12)
InChIKey
UEPXVYQJUZUWGV-UHFFFAOYSA-N
Canonic Smiles
CCCC(C(=O)O)NC1CCS(=O)(=O)C1
Isomeric Smiles
S1(=O)(=O)CC(NC(C(=O)O)CCC)CC1
Calculated Properties
JChem
Acid pKa
1.4558438
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
-2.8698428
LogD (pH = 7.4)
-2.878388
Log P
-2.8698375
Molar Refractivity
54.9479
Polarizability
22.888134
Polar Surface Area
83.47
Rotatable Bonds
5
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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