Molecule

ID:27830

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₃N₃S
Molecular Mass
231.31672
Exact Mass
231.08301843
Charge
0
InChI
InChI=1S/C12H13N3S/c1-3-8-15-11(13-14-12(15)16)10-7-5-4-6-9(10)2/h3-7H,1,8H2,2H3,(H,14,16)
InChIKey
BOKMEJQLNQDLIT-UHFFFAOYSA-N
Canonic Smiles
C=CCn1c(S)nnc1c1ccccc1C
Isomeric Smiles
n1(c(nnc1S)c1c(C)cccc1)CC=C
Calculated Properties
JChem
Acid pKa
8.185273
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
3.1639729
LogD (pH = 7.4)
3.101622
Log P
3.1648989
Molar Refractivity
80.9143
Polarizability
26.663122
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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