Molecule

ID:76769

General Information
Structure
MolImage
Molecular Formula
C₈H₇NOS
Molecular Mass
165.21228
Exact Mass
165.02483485
Charge
0
InChI
InChI=1S/C8H7NOS/c1-6(10)8-4-7(2-3-9)5-11-8/h4-5H,2H2,1H3
InChIKey
HRHUUSPAGMUGMC-UHFFFAOYSA-N
Canonic Smiles
N#CCc1csc(c1)C(=O)C
Isomeric Smiles
s1cc(CC#N)cc1C(=O)C
Calculated Properties
JChem
Acid pKa
11.778803
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
1.1394717
LogD (pH = 7.4)
1.1394538
Log P
1.1394719
Molar Refractivity
43.6376
Polarizability
16.28127
Polar Surface Area
40.86
Rotatable Bonds
2
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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