Molecule

ID:28082

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₇N₃OS
Molecular Mass
263.35858
Exact Mass
263.10923318
Charge
0
InChI
InChI=1S/C13H17N3OS/c1-4-16-12(14-15-13(16)18)8-17-11-6-5-9(2)7-10(11)3/h5-7H,4,8H2,1-3H3,(H,15,18)
InChIKey
IHVOEPKVEULQPJ-UHFFFAOYSA-N
Canonic Smiles
CCn1c(COc2ccc(cc2C)C)nnc1S
Isomeric Smiles
n1(c(nnc1COc1c(cc(cc1)C)C)S)CC
Calculated Properties
JChem
Acid pKa
7.727293
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
2.916586
LogD (pH = 7.4)
2.7591577
Log P
2.9190764
Molar Refractivity
76.8426
Polarizability
28.572205
Polar Surface Area
39.94
Rotatable Bonds
4
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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