Molecule

ID:85286

General Information
Structure
Molecular Formula
C₁₃H₁₆Cl₂N₂O₂S
Molecular Mass
335.24934
Exact Mass
334.03095412
Charge
0
InChI
InChI=1S/C13H15ClN2O2S.ClH/c14-12-6-1-5-11-10(12)4-2-7-13(11)19(17,18)16-9-3-8-15;/h1-2,4-7,16H,3,8-9,15H2;1H
InChIKey
QREFPAWBKYKLNV-UHFFFAOYSA-N
Canonic Smiles
NCCCNS(=O)(=O)c1cccc2c1cccc2Cl.Cl
Isomeric Smiles
Clc1cccc2c1cccc2S(=O)(=O)NCCCN.Cl
Calculated Properties
JChem
Acid pKa
10.139305
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-1.3466432
LogD (pH = 7.4)
-0.5909396
Log P
1.1970476
Molar Refractivity
77.1828
Polarizability
32.029057
Polar Surface Area
72.19
Rotatable Bonds
4
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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