Molecule

ID:115165

General Information
Structure
MolImage
Molecular Formula
C₉H₉NOS
Molecular Mass
179.23886
Exact Mass
179.04048491
Charge
0
InChI
InChI=1S/C9H9NOS/c11-9-5-6-12-8-4-2-1-3-7(8)10-9/h1-4H,5-6H2,(H,10,11)
InChIKey
VNUDPFLTWOKTKQ-UHFFFAOYSA-N
Canonic Smiles
O=C1CCSc2c(N1)cccc2
Isomeric Smiles
N1C(=O)CCSc2c1cccc2
Calculated Properties
JChem
Acid pKa
13.1091385
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
1.673737
LogD (pH = 7.4)
1.6737363
Log P
1.6737372
Molar Refractivity
51.8694
Polarizability
19.364508
Polar Surface Area
29.1
Rotatable Bonds
0
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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