Molecule

ID:113566

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₁N₃S
Molecular Mass
217.29014
Exact Mass
217.06736837
Charge
0
InChI
InChI=1S/C11H11N3S/c12-11-9-6-15-7-10(9)13-14(11)8-4-2-1-3-5-8/h1-5H,6-7,12H2
InChIKey
PVKVTEYRFBNYMQ-UHFFFAOYSA-N
Canonic Smiles
Nc1n(nc2c1CSC2)c1ccccc1
Isomeric Smiles
n1(c(c2c(n1)CSC2)N)c1ccccc1
Calculated Properties
JChem
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
1.7114849
LogD (pH = 7.4)
1.7118193
Log P
1.7118235
Molar Refractivity
64.0489
Polarizability
24.560308
Polar Surface Area
43.84
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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