Molecule

ID:18653

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₅N₃OS
Molecular Mass
261.3427
Exact Mass
261.09358312
Charge
0
InChI
InChI=1S/C13H15N3OS/c14-11-3-1-10(2-4-11)12-9-18-13(15-12)16-5-7-17-8-6-16/h1-4,9H,5-8,14H2
InChIKey
JIQAIHSQSXBLDQ-UHFFFAOYSA-N
Canonic Smiles
Nc1ccc(cc1)c1csc(n1)N1CCOCC1
Isomeric Smiles
c1(nc(cs1)c1ccc(N)cc1)N1CCOCC1
Calculated Properties
JChem
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
2.4064832
LogD (pH = 7.4)
2.4099376
Log P
2.4099817
Molar Refractivity
73.7074
Polarizability
28.64079
Polar Surface Area
51.38
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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