Molecule

ID:73884

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₈Cl₂N₂O₂S
Molecular Mass
349.27592
Exact Mass
348.04660419
Charge
0
InChI
InChI=1S/C14H17ClN2O2S.ClH/c15-14-5-3-4-11-10-12(6-7-13(11)14)20(18,19)17-9-2-1-8-16;/h3-7,10,17H,1-2,8-9,16H2;1H
InChIKey
QKAALLVQBOLELJ-UHFFFAOYSA-N
Canonic Smiles
NCCCCNS(=O)(=O)c1ccc2c(c1)cccc2Cl.Cl
Isomeric Smiles
S(=O)(=O)(c1cc2cccc(c2cc1)Cl)NCCCCN.Cl
Calculated Properties
JChem
Acid pKa
10.29463
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-0.8366128
LogD (pH = 7.4)
-0.18734293
Log P
1.7279145
Molar Refractivity
81.8274
Polarizability
33.866447
Polar Surface Area
72.19
Rotatable Bonds
5
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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