Molecule

ID:27978

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₇N₃OS
Molecular Mass
263.35858
Exact Mass
263.10923318
Charge
0
InChI
InChI=1S/C13H17N3OS/c1-3-10-5-7-11(8-6-10)17-9-12-14-15-13(18)16(12)4-2/h5-8H,3-4,9H2,1-2H3,(H,15,18)
InChIKey
ITBHNGPSDUFBRH-UHFFFAOYSA-N
Canonic Smiles
CCc1ccc(cc1)OCc1nnc(n1CC)S
Isomeric Smiles
n1(c(nnc1COc1ccc(cc1)CC)S)CC
Calculated Properties
JChem
Acid pKa
7.629217
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
2.84711
LogD (pH = 7.4)
2.6583488
Log P
2.8502238
Molar Refractivity
76.4024
Polarizability
28.647299
Polar Surface Area
39.94
Rotatable Bonds
5
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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