Molecule

ID:115160

General Information
Structure
MolImage
Molecular Formula
C₁₁H₇ClN₄OS
Molecular Mass
278.71748
Exact Mass
278.00290954
Charge
0
InChI
InChI=1S/C11H7ClN4OS/c12-6-3-1-5(2-4-6)7-9-8(10(17)16-15-7)14-11(13)18-9/h1-4H,(H2,13,14)(H,16,17)
InChIKey
GRMWWADUVONGGP-UHFFFAOYSA-N
Canonic Smiles
Clc1ccc(cc1)c1n[nH]c(=O)c2c1sc(n2)N
Isomeric Smiles
c12c(c(n[nH]c2=O)c2ccc(cc2)Cl)sc(n1)N
Calculated Properties
JChem
Acid pKa
10.432737
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
2.373186
LogD (pH = 7.4)
2.3728342
Log P
2.3731909
Molar Refractivity
69.768
Polarizability
25.49593
Polar Surface Area
80.37
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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