Molecule

ID:60012

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₁NO₄S
Molecular Mass
253.27434
Exact Mass
253.04087884
Charge
0
InChI
InChI=1S/C11H11NO4S/c13-11(14)7-4-17-10(12-7)6-1-2-8-9(3-6)16-5-15-8/h1-3,7,10,12H,4-5H2,(H,13,14)/t7-,10?/m1/s1
InChIKey
XFGXAJCIOOXIGL-PVSHWOEXSA-N
Canonic Smiles
OC(=O)[C@H]1CSC(N1)c1ccc2c(c1)OCO2
Isomeric Smiles
N1[C@@H](C(=O)O)CSC1c1cc2c(OCO2)cc1
Calculated Properties
JChem
Acid pKa
2.326096
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
-1.0136096
LogD (pH = 7.4)
-1.7195551
Log P
-0.9863767
Molar Refractivity
61.0383
Polarizability
24.597122
Polar Surface Area
67.79
Rotatable Bonds
2
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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