Molecule
ID:52959
General Information
Molecular Formula
C₈H₁₁NO₃S
Molecular Mass
201.24284
Exact Mass
201.04596422
Charge
0
InChI
InChI=1S/C8H11NO3S/c1-2-13(11,12)6-3-4-8(10)7(9)5-6/h3-5,10H,2,9H2,1H3
InChIKey
UPJVUFCLBYQKFH-UHFFFAOYSA-N
Canonic Smiles
CCS(=O)(=O)c1ccc(c(c1)N)O
Isomeric Smiles
c1(ccc(cc1N)S(=O)(=O)CC)O
Calculated Properties
JChem
Acid pKa
8.368731
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
0.18896097
LogD (pH = 7.4)
0.14598747
Log P
0.19006026
Molar Refractivity
51.4085
Polarizability
19.935452
Polar Surface Area
80.39
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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