Molecule

ID:118474

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₆N₄S
Molecular Mass
260.35794
Exact Mass
260.10956753
Charge
0
InChI
InChI=1S/C13H16N4S/c1-2-4-11(5-3-1)12-10-18-13(16-15-12)17-8-6-14-7-9-17/h1-5,14H,6-10H2
InChIKey
SIJRFUNQWYFTHO-UHFFFAOYSA-N
Canonic Smiles
N1CCN(CC1)C1=NN=C(CS1)c1ccccc1
Isomeric Smiles
C1(=NN=C(CS1)c1ccccc1)N1CCNCC1
Calculated Properties
JChem
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-1.5863265
LogD (pH = 7.4)
-0.03976095
Log P
1.3941065
Molar Refractivity
75.8955
Polarizability
28.95774
Polar Surface Area
39.99
Rotatable Bonds
1
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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