Molecule

ID:21955

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₇ClN₂O₂S
Molecular Mass
276.78288
Exact Mass
276.06992647
Charge
0
InChI
InChI=1S/C11H16N2O2S.ClH/c1-16(14,15)11-5-3-2-4-10(11)13-8-6-12-7-9-13;/h2-5,12H,6-9H2,1H3;1H
InChIKey
IUPNZPVYAOOERH-UHFFFAOYSA-N
Canonic Smiles
CS(=O)(=O)c1ccccc1N1CCNCC1.Cl
Isomeric Smiles
c1ccc(c(c1)N1CCNCC1)S(=O)(=O)C.Cl
Calculated Properties
JChem
Acid pKa
19.687386
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-2.4656098
LogD (pH = 7.4)
-0.8159341
Log P
0.38566986
Molar Refractivity
65.2456
Polarizability
25.614407
Polar Surface Area
49.41
Rotatable Bonds
2
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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