Molecule

ID:26643

General Information
Structure
MolImage
Molecular Formula
C₁₇H₁₉ClN₂OS
Molecular Mass
334.86356
Exact Mass
334.09066192
Charge
0
InChI
InChI=1S/C17H19ClN2OS/c18-12-8-5-6-9-13(12)20-17(21)15-11-7-3-1-2-4-10-14(11)22-16(15)19/h5-6,8-9H,1-4,7,10,19H2,(H,20,21)
InChIKey
BKDKANJLEJQQRF-UHFFFAOYSA-N
Canonic Smiles
O=C(c1c(N)sc2c1CCCCCC2)Nc1ccccc1Cl
Isomeric Smiles
c1(c(sc2c1CCCCCC2)N)C(=O)Nc1c(Cl)cccc1
Calculated Properties
JChem
Acid pKa
10.537601
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
5.910513
LogD (pH = 7.4)
5.910218
Log P
5.910518
Molar Refractivity
93.9847
Polarizability
34.783504
Polar Surface Area
55.12
Rotatable Bonds
2
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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