Molecule

ID:12608

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₁NO₃S
Molecular Mass
225.26424
Exact Mass
225.04596422
Charge
0
InChI
InChI=1S/C10H11NO3S/c12-7-3-1-6(2-4-7)9-11-8(5-15-9)10(13)14/h1-4,8-9,11-12H,5H2,(H,13,14)
InChIKey
TWPYJYQNZHPNGQ-UHFFFAOYSA-N
Canonic Smiles
OC(=O)C1CSC(N1)c1ccc(cc1)O
Isomeric Smiles
C1(NC(SC1)c1ccc(cc1)O)C(=O)O
Calculated Properties
JChem
Acid pKa
2.6045663
H Acceptors
4
H Donor
3
LogD (pH = 5.5)
-0.9034195
LogD (pH = 7.4)
-1.4933182
Log P
-0.89030635
Molar Refractivity
57.2523
Polarizability
22.69886
Polar Surface Area
69.56
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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