Molecule

ID:118477

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₅ClN₄S
Molecular Mass
294.803
Exact Mass
294.07059518
Charge
0
InChI
InChI=1S/C13H15ClN4S/c14-11-3-1-10(2-4-11)12-9-19-13(17-16-12)18-7-5-15-6-8-18/h1-4,15H,5-9H2
InChIKey
HYGWHCUSDXHUGA-UHFFFAOYSA-N
Canonic Smiles
Clc1ccc(cc1)C1=NN=C(SC1)N1CCNCC1
Isomeric Smiles
C1(=NN=C(CS1)c1ccc(cc1)Cl)N1CCNCC1
Calculated Properties
JChem
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-0.98228186
LogD (pH = 7.4)
0.5642837
Log P
1.9981512
Molar Refractivity
80.7003
Polarizability
30.827557
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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