Molecule

ID:71877

General Information
Structure
MolImage
Molecular Formula
C₉H₉ClN₄S
Molecular Mass
240.71256
Exact Mass
240.02364499
Charge
0
InChI
InChI=1S/C9H9ClN4S/c10-7-3-1-6(2-4-7)5-8-12-13-9(15)14(8)11/h1-4H,5,11H2,(H,13,15)
InChIKey
KXSQSDHGSAZIEO-UHFFFAOYSA-N
Canonic Smiles
Clc1ccc(cc1)Cc1nnc(n1N)S
Isomeric Smiles
n1(c(nnc1Cc1ccc(cc1)Cl)S)N
Calculated Properties
JChem
Acid pKa
7.2164145
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
1.2595943
LogD (pH = 7.4)
0.8893333
Log P
1.2676315
Molar Refractivity
66.5743
Polarizability
23.712515
Polar Surface Area
56.73
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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