Molecule

ID:74241

General Information
Structure
MolImage
Molecular Formula
C₁₁H₈N₂S
Molecular Mass
200.25962
Exact Mass
200.04081927
Charge
0
InChI
InChI=1S/C11H8N2S/c12-7-6-11-13-10(8-14-11)9-4-2-1-3-5-9/h1-5,8H,6H2
InChIKey
SOFCSIBVJROWGI-UHFFFAOYSA-N
Canonic Smiles
N#CCc1scc(n1)c1ccccc1
Isomeric Smiles
n1c(scc1c1ccccc1)CC#N
Calculated Properties
JChem
Acid pKa
11.072371
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
2.7383513
LogD (pH = 7.4)
2.738264
Log P
2.7383564
Molar Refractivity
55.7947
Polarizability
22.583908
Polar Surface Area
36.68
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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