Molecule

ID:82551

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₁NO₂S
Molecular Mass
209.26484
Exact Mass
209.0510496
Charge
0
InChI
InChI=1S/C10H11NO2S/c11-9(14)7-1-3-8(4-2-7)10-12-5-6-13-10/h1-4,10H,5-6H2,(H2,11,14)
InChIKey
HIAHUZPFVWVKOR-UHFFFAOYSA-N
Canonic Smiles
NC(=S)c1ccc(cc1)C1OCCO1
Isomeric Smiles
S=C(c1ccc(cc1)C1OCCO1)N
Calculated Properties
JChem
Acid pKa
12.495644
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
1.6969101
LogD (pH = 7.4)
1.6969131
Log P
1.69691
Molar Refractivity
58.5065
Polarizability
22.699097
Polar Surface Area
44.48
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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