Molecule

ID:81773

General Information
Structure
MolImage
Molecular Formula
C₁₇H₁₅ClN₄OS
Molecular Mass
358.8452
Exact Mass
358.0655098
Charge
0
InChI
InChI=1S/C17H15ClN4OS/c18-15-16(20-13-5-2-1-4-12(13)19-15)21-7-9-22(10-8-21)17(23)14-6-3-11-24-14/h1-6,11H,7-10H2
InChIKey
JFSBVZOQUXNLMV-UHFFFAOYSA-N
Canonic Smiles
Clc1nc2ccccc2nc1N1CCN(CC1)C(=O)c1cccs1
Isomeric Smiles
n1c(c(nc2ccccc12)Cl)N1CCN(C(=O)c2cccs2)CC1
Calculated Properties
JChem
H Acceptors
4
H Donor
0
LogD (pH = 5.5)
3.6667724
LogD (pH = 7.4)
3.66687
Log P
3.6668713
Molar Refractivity
95.9403
Polarizability
36.879528
Polar Surface Area
49.33
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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