Molecule
ID:72040
General Information
Molecular Formula
C₁₀H₉NOS
Molecular Mass
191.24956
Exact Mass
191.04048491
Charge
0
InChI
InChI=1S/C10H9NOS/c12-7-9-6-11-10(13-9)8-4-2-1-3-5-8/h1-6,12H,7H2
InChIKey
RTGLBURQTRPWRA-UHFFFAOYSA-N
Canonic Smiles
OCc1cnc(s1)c1ccccc1
Isomeric Smiles
c1(ncc(s1)CO)c1ccccc1
Calculated Properties
JChem
Acid pKa
13.949711
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
2.0217247
LogD (pH = 7.4)
2.0218961
Log P
2.0218985
Molar Refractivity
62.968
Polarizability
20.834827
Polar Surface Area
33.12
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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