Molecule

ID:27898

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₇N₃S
Molecular Mass
247.35918
Exact Mass
247.11431856
Charge
0
InChI
InChI=1S/C13H17N3S/c1-13(2,3)10-7-5-9(6-8-10)11-14-15-12(17)16(11)4/h5-8H,1-4H3,(H,15,17)
InChIKey
WBHKPLKLHZOBRB-UHFFFAOYSA-N
Canonic Smiles
CC(c1ccc(cc1)c1nnc(n1C)S)(C)C
Isomeric Smiles
n1(c(nnc1S)c1ccc(C(C)(C)C)cc1)C
Calculated Properties
JChem
Acid pKa
8.239758
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
3.4644494
LogD (pH = 7.4)
3.4089675
Log P
3.4652839
Molar Refractivity
85.3763
Polarizability
28.659775
Polar Surface Area
30.71
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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