Molecule

ID:33903

General Information
Structure
MolImage
Molecular Formula
C₁₁H₉N₃S
Molecular Mass
215.27426
Exact Mass
215.0517183
Charge
0
InChI
InChI=1S/C11H9N3S/c12-7-9-3-1-5-13-11(9)14-8-10-4-2-6-15-10/h1-6H,8H2,(H,13,14)
InChIKey
VWMYTCXMQQUOEW-UHFFFAOYSA-N
Canonic Smiles
N#Cc1cccnc1NCc1cccs1
Isomeric Smiles
c1(c(C#N)cccn1)NCc1sccc1
Calculated Properties
JChem
Acid pKa
16.527948
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
2.3149989
LogD (pH = 7.4)
2.316244
Log P
2.3162596
Molar Refractivity
61.6325
Polarizability
22.489752
Polar Surface Area
48.71
Rotatable Bonds
3
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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