Molecule

ID:77967

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₁NO₃S
Molecular Mass
237.27494
Exact Mass
237.04596422
Charge
0
InChI
InChI=1S/C11H11NO3S/c13-10(14)5-7-6-16-9-4-2-1-3-8(9)12-11(7)15/h1-4,7H,5-6H2,(H,12,15)(H,13,14)
InChIKey
VCSCQLDBPVHQPW-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CC1CSc2c(NC1=O)cccc2
Isomeric Smiles
N1c2c(cccc2)SCC(C1=O)CC(=O)O
Calculated Properties
JChem
Acid pKa
3.9854794
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-0.18237737
LogD (pH = 7.4)
-1.8262901
Log P
1.3410503
Molar Refractivity
62.7103
Polarizability
23.600313
Polar Surface Area
66.4
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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