Molecule

ID:26545

General Information
Structure
MolImage
Molecular Formula
C₁₇H₁₉ClN₂OS
Molecular Mass
334.86356
Exact Mass
334.09066192
Charge
0
InChI
InChI=1S/C17H19ClN2OS/c1-2-10-3-8-13-14(9-10)22-16(19)15(13)17(21)20-12-6-4-11(18)5-7-12/h4-7,10H,2-3,8-9,19H2,1H3,(H,20,21)
InChIKey
LOSHUPVZPCIQLZ-UHFFFAOYSA-N
Canonic Smiles
CCC1CCc2c(C1)sc(c2C(=O)Nc1ccc(cc1)Cl)N
Isomeric Smiles
c1(c(sc2c1CCC(C2)CC)N)C(=O)Nc1ccc(Cl)cc1
Calculated Properties
JChem
Acid pKa
11.420581
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
5.752967
LogD (pH = 7.4)
5.752929
Log P
5.752969
Molar Refractivity
93.9323
Polarizability
34.76722
Polar Surface Area
55.12
Rotatable Bonds
3
Lipinski's Rule of Five
false
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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