Molecule

ID:29272

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₆ClNOS
Molecular Mass
281.80094
Exact Mass
281.06411282
Charge
0
InChI
InChI=1S/C14H16ClNOS/c1-11(9-16-10-14-3-2-8-18-14)17-13-6-4-12(15)5-7-13/h2-8,11,16H,9-10H2,1H3
InChIKey
QSNJJDBPSWJVHH-UHFFFAOYSA-N
Canonic Smiles
CC(Oc1ccc(cc1)Cl)CNCc1cccs1
Isomeric Smiles
s1c(ccc1)CNCC(Oc1ccc(Cl)cc1)C
Calculated Properties
JChem
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
1.06544
LogD (pH = 7.4)
2.528055
Log P
4.109145
Molar Refractivity
75.9717
Polarizability
29.997057
Polar Surface Area
21.26
Rotatable Bonds
6
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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