Molecule

ID:121470

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₇NO₅S
Molecular Mass
275.32138
Exact Mass
275.08274365
Charge
0
InChI
InChI=1S/C9H15NOS.C2H2O4/c1-7-3-4-12-9(7)6-10-5-8(2)11;3-1(4)2(5)6/h3-4,8,10-11H,5-6H2,1-2H3;(H,3,4)(H,5,6)
InChIKey
RCXHJCUOWKBMLD-UHFFFAOYSA-N
Canonic Smiles
OC(=O)C(=O)O.CC(CNCc1sccc1C)O
Isomeric Smiles
C(=O)(C(=O)O)O.c1(c(ccs1)C)CNCC(O)C
Calculated Properties
JChem
Acid pKa
15.295987
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
-1.3922633
LogD (pH = 7.4)
0.01130638
Log P
1.6843704
Molar Refractivity
51.9482
Polarizability
20.245697
Polar Surface Area
32.26
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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