Molecule

ID:16086

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₃NO₃S
Molecular Mass
263.31222
Exact Mass
263.06161428
Charge
0
InChI
InChI=1S/C13H13NO3S/c1-8-14-13(11(18-8)7-12(15)16)9-3-5-10(17-2)6-4-9/h3-6H,7H2,1-2H3,(H,15,16)
InChIKey
GMCPJQBHRRYPTP-UHFFFAOYSA-N
Canonic Smiles
COc1ccc(cc1)c1nc(sc1CC(=O)O)C
Isomeric Smiles
c1(c(nc(s1)C)c1ccc(cc1)OC)CC(=O)O
Calculated Properties
JChem
Acid pKa
4.344959
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
1.2078692
LogD (pH = 7.4)
-0.5367858
Log P
2.4006956
Molar Refractivity
68.0262
Polarizability
27.521368
Polar Surface Area
59.42
Rotatable Bonds
4
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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