Molecule

ID:116621

General Information
Structure
MolImage
Molecular Formula
C₁₀H₆ClN₅S
Molecular Mass
263.70614
Exact Mass
263.0032439
Charge
0
InChI
InChI=1S/C10H6ClN5S/c11-6-1-3-7(4-2-6)16-9-8(14-15-16)10(17)13-5-12-9/h1-5H,(H,12,13,17)
InChIKey
OAABEPCVXWFUAH-UHFFFAOYSA-N
Canonic Smiles
Clc1ccc(cc1)n1nnc2c1ncnc2S
Isomeric Smiles
n1(nnc2c1ncnc2S)c1ccc(cc1)Cl
Calculated Properties
JChem
Acid pKa
7.1002765
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
2.8082163
LogD (pH = 7.4)
2.3736255
Log P
2.8185778
Molar Refractivity
68.4774
Polarizability
26.528215
Polar Surface Area
56.49
Rotatable Bonds
1
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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