Molecule

ID:86948

General Information
Structure
MolImage
Molecular Formula
C₇H₅NOS
Molecular Mass
151.1857
Exact Mass
151.00918479
Charge
0
InChI
InChI=1S/C7H5NOS/c1-5(9)7-3-2-6(4-8)10-7/h2-3H,1H3
InChIKey
VSHPLUBHIUFLES-UHFFFAOYSA-N
Canonic Smiles
N#Cc1ccc(s1)C(=O)C
Isomeric Smiles
s1c(ccc1C#N)C(=O)C
Calculated Properties
JChem
Acid pKa
14.763838
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
1.4323103
LogD (pH = 7.4)
1.4323103
Log P
1.4323103
Molar Refractivity
38.8564
Polarizability
14.612806
Polar Surface Area
40.86
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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