Molecule

ID:64695

General Information
Structure
MolImage
Molecular Formula
C₈H₇NOS
Molecular Mass
165.21228
Exact Mass
165.02483485
Charge
0
InChI
InChI=1S/C8H7NOS/c1-5-4-6-7(11-5)2-3-9-8(6)10/h2-4H,1H3,(H,9,10)
InChIKey
CZZYGMSEVJJFRE-UHFFFAOYSA-N
Canonic Smiles
Cc1sc2c(c1)c(=O)[nH]cc2
Isomeric Smiles
c1c[nH]c(=O)c2c1sc(c2)C
Calculated Properties
JChem
Acid pKa
12.44637
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
1.8829719
LogD (pH = 7.4)
1.8829684
Log P
1.8829719
Molar Refractivity
45.382
Polarizability
16.395874
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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