Molecule

ID:113571

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₃N₃S
Molecular Mass
231.31672
Exact Mass
231.08301843
Charge
0
InChI
InChI=1S/C12H13N3S/c1-8-2-4-9(5-3-8)15-12(13)10-6-16-7-11(10)14-15/h2-5H,6-7,13H2,1H3
InChIKey
OKOSZGFGHNBTFN-UHFFFAOYSA-N
Canonic Smiles
Cc1ccc(cc1)n1nc2c(c1N)CSC2
Isomeric Smiles
n1(c(c2c(n1)CSC2)N)c1ccc(cc1)C
Calculated Properties
JChem
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
2.2249062
LogD (pH = 7.4)
2.2252407
Log P
2.225245
Molar Refractivity
69.0901
Polarizability
26.324419
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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