Molecule

ID:71485

General Information
Structure
MolImage
Molecular Formula
C₉H₉ClN₄S
Molecular Mass
240.71256
Exact Mass
240.02364499
Charge
0
InChI
InChI=1S/C9H9ClN4S/c10-7-4-2-1-3-6(7)5-8-12-13-9(15)14(8)11/h1-4H,5,11H2,(H,13,15)
InChIKey
NZOYFJJZSJIIQF-UHFFFAOYSA-N
Canonic Smiles
Clc1ccccc1Cc1nnc(n1N)S
Isomeric Smiles
n1nc(n(c1Cc1ccccc1Cl)N)S
Calculated Properties
JChem
Acid pKa
7.2226057
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
1.2597091
LogD (pH = 7.4)
0.8927303
Log P
1.2676315
Molar Refractivity
66.5743
Polarizability
23.71649
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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