Molecule

ID:92757

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₃ClN₂O₂S
Molecular Mass
296.77252
Exact Mass
296.03862635
Charge
0
InChI
InChI=1S/C13H13ClN2O2S/c14-11-3-5-12(6-4-11)19(17,18)13(8-15)10-2-1-7-16-9-10/h1-7,9,13H,8,15H2
InChIKey
JDPGWQKNSSUSPL-UHFFFAOYSA-N
Canonic Smiles
NCC(S(=O)(=O)c1ccc(cc1)Cl)c1cccnc1
Isomeric Smiles
S(=O)(=O)(c1ccc(cc1)Cl)C(c1cccnc1)CN
Calculated Properties
JChem
Acid pKa
15.234393
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-0.76265776
LogD (pH = 7.4)
0.9261938
Log P
1.4915614
Molar Refractivity
74.5693
Polarizability
30.251755
Polar Surface Area
73.05
Rotatable Bonds
4
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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