Molecule

ID:36663

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₆N₄S
Molecular Mass
248.34724
Exact Mass
248.10956753
Charge
0
InChI
InChI=1S/C12H16N4S/c1-7(2)8-3-5-9(6-4-8)10-14-11(13)16-12(17)15-10/h3-7,10H,1-2H3,(H4,13,14,15,16,17)
InChIKey
FSMMSEOGNZUBRM-UHFFFAOYSA-N
Canonic Smiles
SC1=NC(=NC(N1)c1ccc(cc1)C(C)C)N
Isomeric Smiles
N1=C(N=C(NC1c1ccc(cc1)C(C)C)S)N
Calculated Properties
JChem
Acid pKa
2.6164584
H Acceptors
4
H Donor
3
LogD (pH = 5.5)
3.631651
LogD (pH = 7.4)
3.6322117
Log P
3.6322165
Molar Refractivity
71.5785
Polarizability
27.37263
Polar Surface Area
62.77
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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