Molecule

ID:118813

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)10-14-11(13)15-16-10/h4-7H,1-3H3,(H2,13,15)
InChIKey
KMTRRQKJAQTEEY-UHFFFAOYSA-N
Canonic Smiles
CC(c1ccc(cc1)c1snc(n1)N)(C)C
Isomeric Smiles
n1c(snc1N)c1ccc(C(C)(C)C)cc1
Calculated Properties
JChem
Acid pKa
14.504673
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
3.752579
LogD (pH = 7.4)
3.7527292
Log P
3.752731
Molar Refractivity
79.4936
Polarizability
25.921997
Polar Surface Area
51.8
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
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Molecule Details
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References
Bioactivity
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