Molecule

ID:82974

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₃ClN₂O₂S
Molecular Mass
296.77252
Exact Mass
296.03862635
Charge
0
InChI
InChI=1S/C13H13ClN2O2S/c14-12-11(4-1-5-15-12)13(17)16-6-8-19-9-10-3-2-7-18-10/h1-5,7H,6,8-9H2,(H,16,17)
InChIKey
VSALRVLCHXXHDK-UHFFFAOYSA-N
Canonic Smiles
O=C(c1cccnc1Cl)NCCSCc1ccco1
Isomeric Smiles
n1c(c(ccc1)C(=O)NCCSCc1ccco1)Cl
Calculated Properties
JChem
Acid pKa
12.613245
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
1.9715137
LogD (pH = 7.4)
1.9715127
Log P
1.971515
Molar Refractivity
78.0749
Polarizability
29.302979
Polar Surface Area
55.13
Rotatable Bonds
6
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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