Molecule

ID:61899

General Information
Structure
MolImage
Molecular Formula
C₁₂H₇NOS
Molecular Mass
213.25508
Exact Mass
213.02483485
Charge
0
InChI
InChI=1S/C12H7NOS/c13-7-9-1-3-10(4-2-9)12-11(8-14)5-6-15-12/h1-6,8H
InChIKey
ZCPXAGVEVGSWJU-UHFFFAOYSA-N
Canonic Smiles
O=Cc1ccsc1c1ccc(cc1)C#N
Isomeric Smiles
c1(c(ccs1)C=O)c1ccc(C#N)cc1
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
2.9662178
LogD (pH = 7.4)
2.9662178
Log P
2.9662178
Molar Refractivity
60.3897
Polarizability
23.67738
Polar Surface Area
40.86
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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