Molecule

ID:26642

General Information
Structure
MolImage
Molecular Formula
C₁₇H₁₉ClN₂OS
Molecular Mass
334.86356
Exact Mass
334.09066192
Charge
0
InChI
InChI=1S/C17H19ClN2OS/c18-11-6-5-7-12(10-11)20-17(21)15-13-8-3-1-2-4-9-14(13)22-16(15)19/h5-7,10H,1-4,8-9,19H2,(H,20,21)
InChIKey
YDQDOBHYNADTPF-UHFFFAOYSA-N
Canonic Smiles
Clc1cccc(c1)NC(=O)c1c(N)sc2c1CCCCCC2
Isomeric Smiles
c1(c(sc2c1CCCCCC2)N)C(=O)Nc1cc(Cl)ccc1
Calculated Properties
JChem
Acid pKa
11.084134
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
5.910516
LogD (pH = 7.4)
5.910433
Log P
5.910518
Molar Refractivity
93.9847
Polarizability
34.771282
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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