Molecule

ID:53607

General Information
Structure
MolImage
Molecular Formula
C₁₃H₂₁ClN₂O₃S
Molecular Mass
320.83544
Exact Mass
320.09614122
Charge
0
InChI
InChI=1S/C13H20N2O3S.ClH/c1-5-6-14-9(3)12(16)15-10-8(2)7-19-11(10)13(17)18-4;/h7,9,14H,5-6H2,1-4H3,(H,15,16);1H
InChIKey
GDWDBGSWGNEMGJ-UHFFFAOYSA-N
Canonic Smiles
CCCNC(C(=O)Nc1c(C)csc1C(=O)OC)C.Cl
Isomeric Smiles
c1(c(NC(=O)C(NCCC)C)c(cs1)C)C(=O)OC.Cl
Calculated Properties
JChem
Acid pKa
11.217893
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
0.3348776
LogD (pH = 7.4)
1.9435351
Log P
3.247281
Molar Refractivity
76.7782
Polarizability
28.996845
Polar Surface Area
67.43
Rotatable Bonds
7
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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