Molecule

ID:40866

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₃NO₄S
Molecular Mass
267.30092
Exact Mass
267.0565289
Charge
0
InChI
InChI=1S/C12H13NO4S/c1-2-17-12(16)9-7-13(11(15)10(9)14)6-8-4-3-5-18-8/h3-5,14H,2,6-7H2,1H3
InChIKey
LCDLJTYTVMVKMU-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)C1=C(O)C(=O)N(C1)Cc1cccs1
Isomeric Smiles
C1(=C(C(=O)N(C1)Cc1sccc1)O)C(=O)OCC
Calculated Properties
JChem
Acid pKa
6.210658
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.0103507
LogD (pH = 7.4)
-0.12699354
Log P
1.0875838
Molar Refractivity
67.0807
Polarizability
25.442078
Polar Surface Area
66.84
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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