Molecule

ID:71849

General Information
Structure
MolImage
Molecular Formula
C₉H₉ClN₄OS
Molecular Mass
256.71196
Exact Mass
256.01855961
Charge
0
InChI
InChI=1S/C9H9ClN4OS/c10-6-1-3-7(4-2-6)15-5-8-12-13-9(16)14(8)11/h1-4H,5,11H2,(H,13,16)
InChIKey
VKXMIAZOMPVHIM-UHFFFAOYSA-N
Canonic Smiles
Clc1ccc(cc1)OCc1nnc(n1N)S
Isomeric Smiles
n1(c(nnc1COc1ccc(cc1)Cl)S)N
Calculated Properties
JChem
Acid pKa
7.008893
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
0.93741345
LogD (pH = 7.4)
0.44931015
Log P
0.9501953
Molar Refractivity
67.8145
Polarizability
24.501802
Polar Surface Area
65.96
Rotatable Bonds
3
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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