Molecule

ID:114279

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₁N₃S
Molecular Mass
217.29014
Exact Mass
217.06736837
Charge
0
InChI
InChI=1S/C11H11N3S/c12-9-3-1-2-8(6-9)10-7-14-4-5-15-11(14)13-10/h1-3,6-7H,4-5,12H2
InChIKey
FEQNFBGFDOIMFC-UHFFFAOYSA-N
Canonic Smiles
Nc1cccc(c1)c1cn2c(n1)SCC2
Isomeric Smiles
c12nc(cn1CCS2)c1cc(N)ccc1
Calculated Properties
JChem
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
2.136259
LogD (pH = 7.4)
2.1635034
Log P
2.1638584
Molar Refractivity
63.8405
Polarizability
25.194914
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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