Molecule

ID:12860

General Information
Structure
MolImage
Molecular Formula
C₇H₁₁ClN₂O₂S
Molecular Mass
222.69244
Exact Mass
222.02297628
Charge
0
InChI
InChI=1S/C7H10N2O2S.ClH/c1-11-6(10)3-2-5-4-12-7(8)9-5;/h4H,2-3H2,1H3,(H2,8,9);1H
InChIKey
ILKHKOJGFKFKPZ-UHFFFAOYSA-N
Canonic Smiles
COC(=O)CCc1csc(n1)N.Cl
Isomeric Smiles
c1(nc(sc1)N)CCC(=O)OC.Cl
Calculated Properties
JChem
Acid pKa
16.734093
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
0.5284735
LogD (pH = 7.4)
0.588662
Log P
0.58948964
Molar Refractivity
45.694
Polarizability
17.462795
Polar Surface Area
65.21
Rotatable Bonds
4
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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