Molecule

ID:77375

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₁NO₂S
Molecular Mass
221.27554
Exact Mass
221.0510496
Charge
0
InChI
InChI=1S/C11H11NO2S/c12-9(11(13)14)5-7-6-15-10-4-2-1-3-8(7)10/h1-4,6,9H,5,12H2,(H,13,14)/t9-/m1/s1
InChIKey
GAUUPDQWKHTCAX-SECBINFHSA-N
Canonic Smiles
OC(=O)[C@@H](Cc1csc2c1cccc2)N
Isomeric Smiles
N[C@@H](C(=O)O)Cc1csc2c1cccc2
Calculated Properties
JChem
Acid pKa
2.913764
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-0.30720684
LogD (pH = 7.4)
-0.3108683
Log P
-0.30669507
Molar Refractivity
58.4564
Polarizability
24.047178
Polar Surface Area
63.32
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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