Molecule

ID:27832

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₃N₃S
Molecular Mass
231.31672
Exact Mass
231.08301843
Charge
0
InChI
InChI=1S/C12H13N3S/c1-3-7-15-11(13-14-12(15)16)10-6-4-5-9(2)8-10/h3-6,8H,1,7H2,2H3,(H,14,16)
InChIKey
AGGUEVUAPLNPMU-UHFFFAOYSA-N
Canonic Smiles
C=CCn1c(S)nnc1c1cccc(c1)C
Isomeric Smiles
n1(c(nnc1S)c1cc(ccc1)C)CC=C
Calculated Properties
JChem
Acid pKa
8.184583
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
3.1639729
LogD (pH = 7.4)
3.101529
Log P
3.1648989
Molar Refractivity
80.9143
Polarizability
26.663097
Polar Surface Area
30.71
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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