Molecule

ID:77631

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₈ClNO₃S
Molecular Mass
279.78352
Exact Mass
279.06959212
Charge
0
InChI
InChI=1S/C11H15NO2S.ClH.H2O/c13-11(14)9-3-5-12(6-4-9)8-10-2-1-7-15-10;;/h1-2,7,9H,3-6,8H2,(H,13,14);1H;1H2
InChIKey
YUUKLZNSOZECHH-UHFFFAOYSA-N
Canonic Smiles
OC(=O)C1CCN(CC1)Cc1cccs1.O.Cl
Isomeric Smiles
N1(Cc2cccs2)CCC(CC1)C(=O)O.Cl.O
Calculated Properties
JChem
Acid pKa
4.417905
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-0.85273457
LogD (pH = 7.4)
-0.8299839
Log P
-0.8272471
Molar Refractivity
59.8725
Polarizability
23.199972
Polar Surface Area
40.54
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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