Molecule

ID:43590

General Information
Structure
MolImage
Molecular Formula
C₈H₁₁NO₃S
Molecular Mass
201.24284
Exact Mass
201.04596422
Charge
0
InChI
InChI=1S/C8H11NO3S/c10-7-6-9-13(11,12)8-4-2-1-3-5-8/h1-5,9-10H,6-7H2
InChIKey
QHUJTQAJBPYVQF-UHFFFAOYSA-N
Canonic Smiles
OCCNS(=O)(=O)c1ccccc1
Isomeric Smiles
S(=O)(=O)(c1ccccc1)NCCO
Calculated Properties
JChem
Acid pKa
10.178092
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
0.11284257
LogD (pH = 7.4)
0.112209864
Log P
0.112850636
Molar Refractivity
49.4049
Polarizability
19.944418
Polar Surface Area
66.4
Rotatable Bonds
3
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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