Molecule

ID:86426

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₅N₃S
Molecular Mass
233.3326
Exact Mass
233.0986685
Charge
0
InChI
InChI=1S/C12H15N3S/c1-12(2,3)9-6-4-8(5-7-9)10-13-11(16)15-14-10/h4-7H,1-3H3,(H2,13,14,15,16)
InChIKey
IOJOIOYNUDYUPU-UHFFFAOYSA-N
Canonic Smiles
CC(c1ccc(cc1)c1[nH]nc(n1)S)(C)C
Isomeric Smiles
n1c(c2ccc(cc2)C(C)(C)C)[nH]nc1S
Calculated Properties
JChem
Acid pKa
8.531403
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
3.9323325
LogD (pH = 7.4)
3.9025025
Log P
3.93273
Molar Refractivity
80.6428
Polarizability
26.894745
Polar Surface Area
41.57
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
Molecule Details
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References
Bioactivity
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