Molecule

ID:62893

General Information
Structure
Molecular Formula
C₁₁H₁₇ClN₂O₃S
Molecular Mass
292.78228
Exact Mass
292.06484109
Charge
0
InChI
InChI=1S/C11H16N2O3S.ClH/c12-11-4-2-8-1-3-9(7-10(8)11)17(15,16)13-5-6-14;/h1,3,7,11,13-14H,2,4-6,12H2;1H
InChIKey
QVQNYQXFKLWRDE-UHFFFAOYSA-N
Canonic Smiles
OCCNS(=O)(=O)c1ccc2c(c1)C(N)CC2.Cl
Isomeric Smiles
S(=O)(=O)(c1cc2c(cc1)CCC2N)NCCO.Cl
Calculated Properties
JChem
Acid pKa
10.3497505
H Acceptors
4
H Donor
3
LogD (pH = 5.5)
-3.1534908
LogD (pH = 7.4)
-1.9394867
Log P
-0.4195628
Molar Refractivity
65.4591
Polarizability
26.173119
Polar Surface Area
92.42
Rotatable Bonds
3
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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