Molecule

ID:115121

General Information
Structure
MolImage
Molecular Formula
C₁₁H₇ClN₄OS
Molecular Mass
278.71748
Exact Mass
278.00290954
Charge
0
InChI
InChI=1S/C11H7ClN4OS/c12-6-2-1-3-7(4-6)16-9-8(5-13-16)10(17)15-11(18)14-9/h1-5H,(H2,14,15,17,18)
InChIKey
PNQLSEOYRIQWHW-UHFFFAOYSA-N
Canonic Smiles
Clc1cccc(c1)n1ncc2c1nc(S)[nH]c2=O
Isomeric Smiles
c12c(c(=O)[nH]c(n1)S)cnn2c1cc(Cl)ccc1
Calculated Properties
JChem
Acid pKa
6.1361356
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
2.4563785
LogD (pH = 7.4)
1.6187882
Log P
2.5395062
Molar Refractivity
73.078
Polarizability
27.060818
Polar Surface Area
59.28
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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