Molecule

ID:57372

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₃NO₄S
Molecular Mass
267.30092
Exact Mass
267.0565289
Charge
0
InChI
InChI=1S/C12H13NO4S/c1-3-13-11(8(2)14)12(15)9-6-4-5-7-10(9)18(13,16)17/h4-7,15H,3H2,1-2H3
InChIKey
LRHMRKQEBZKXKQ-UHFFFAOYSA-N
Canonic Smiles
CCN1C(=C(O)c2c(S1(=O)=O)cccc2)C(=O)C
Isomeric Smiles
c1ccc2c(c1)C(=C(N(S2(=O)=O)CC)C(=O)C)O
Calculated Properties
JChem
Acid pKa
5.048976
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
0.28298676
LogD (pH = 7.4)
-1.3645374
Log P
0.86380935
Molar Refractivity
68.9093
Polarizability
26.485365
Polar Surface Area
74.68
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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