Molecule

ID:42844

General Information
Structure
MolImage
Molecular Formula
C₉H₇NOS
Molecular Mass
177.22298
Exact Mass
177.02483485
Charge
0
InChI
InChI=1S/C9H7NOS/c11-8-6-12-9(10-8)7-4-2-1-3-5-7/h1-6,11H
InChIKey
CCMLIFHRMDXEBM-UHFFFAOYSA-N
Canonic Smiles
Oc1csc(n1)c1ccccc1
Isomeric Smiles
n1c(scc1O)c1ccccc1
Calculated Properties
JChem
Acid pKa
9.864579
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
2.9476826
LogD (pH = 7.4)
2.9462554
Log P
2.947701
Molar Refractivity
58.6624
Polarizability
18.977116
Polar Surface Area
33.12
Rotatable Bonds
1
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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