Molecule

ID:43654

General Information
Structure
MolImage
Molecular Formula
C₁₄H₈Cl₂N₂OS
Molecular Mass
323.19712
Exact Mass
321.97343925
Charge
0
InChI
InChI=1S/C14H8Cl2N2OS/c15-8-6-10-12(11(16)7-8)17-14(20)18(13(10)19)9-4-2-1-3-5-9/h1-7H,(H,17,20)
InChIKey
WZEKTVJFEXAYCF-UHFFFAOYSA-N
Canonic Smiles
Clc1cc(Cl)c2c(c1)c(=O)n(c(=S)[nH]2)c1ccccc1
Isomeric Smiles
n1(c(=S)[nH]c2c(c1=O)cc(cc2Cl)Cl)c1ccccc1
Calculated Properties
JChem
Acid pKa
7.9506855
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
4.725082
LogD (pH = 7.4)
4.624905
Log P
4.726541
Molar Refractivity
86.0509
Polarizability
32.38189
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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