Molecule

ID:43653

General Information
Structure
MolImage
Molecular Formula
C₁₄H₉ClN₂OS
Molecular Mass
288.75206
Exact Mass
288.0124116
Charge
0
InChI
InChI=1S/C14H9ClN2OS/c15-10-7-4-8-11-12(10)13(18)17(14(19)16-11)9-5-2-1-3-6-9/h1-8H,(H,16,19)
InChIKey
ZOCQAFKZTOMPCA-UHFFFAOYSA-N
Canonic Smiles
S=c1[nH]c2cccc(c2c(=O)n1c1ccccc1)Cl
Isomeric Smiles
n1(c(=S)[nH]c2c(c1=O)c(Cl)ccc2)c1ccccc1
Calculated Properties
JChem
Acid pKa
8.013944
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
4.121235
LogD (pH = 7.4)
4.0331693
Log P
4.122496
Molar Refractivity
81.2461
Polarizability
30.50247
Polar Surface Area
32.34
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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