Molecule

ID:83072

General Information
Structure
Molecular Formula
C₁₂H₁₂ClN₃S
Molecular Mass
265.76178
Exact Mass
265.04404608
Charge
0
InChI
InChI=1S/C12H12ClN3S/c13-11-12(16-5-7-17-8-6-16)15-10-4-2-1-3-9(10)14-11/h1-4H,5-8H2
InChIKey
WFLWIKWIZITKPE-UHFFFAOYSA-N
Canonic Smiles
Clc1nc2ccccc2nc1N1CCSCC1
Isomeric Smiles
n1c(c(nc2c1cccc2)Cl)N1CCSCC1
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
3.1868594
LogD (pH = 7.4)
3.186959
Log P
3.1869605
Molar Refractivity
73.4187
Polarizability
28.831738
Polar Surface Area
29.02
Rotatable Bonds
1
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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