Molecule

ID:43652

General Information
Structure
MolImage
Molecular Formula
C₁₄H₉ClN₂OS
Molecular Mass
288.75206
Exact Mass
288.0124116
Charge
0
InChI
InChI=1S/C14H9ClN2OS/c15-9-6-7-12-11(8-9)13(18)17(14(19)16-12)10-4-2-1-3-5-10/h1-8H,(H,16,19)
InChIKey
PXFAKLISLYPZTC-UHFFFAOYSA-N
Canonic Smiles
Clc1ccc2c(c1)c(=O)n(c(=S)[nH]2)c1ccccc1
Isomeric Smiles
n1(c(=S)[nH]c2c(c1=O)cc(cc2)Cl)c1ccccc1
Calculated Properties
JChem
Acid pKa
8.10254
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
4.121467
LogD (pH = 7.4)
4.048179
Log P
4.122496
Molar Refractivity
81.2461
Polarizability
30.480824
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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