Molecule
ID:79284
General Information
Molecular Formula
C₇H₉NOS
Molecular Mass
155.21746
Exact Mass
155.04048491
Charge
0
InChI
InChI=1S/C7H9NOS/c9-5-6-10-7-3-1-2-4-8-7/h1-4,9H,5-6H2
InChIKey
VKXCZEICJYQFIT-UHFFFAOYSA-N
Canonic Smiles
OCCSc1ccccn1
Isomeric Smiles
n1ccccc1SCCO
Calculated Properties
JChem
Acid pKa
15.437507
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
1.0249891
LogD (pH = 7.4)
1.0284168
Log P
1.0284606
Molar Refractivity
43.469
Polarizability
16.789646
Polar Surface Area
33.12
Rotatable Bonds
3
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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