Molecule

ID:85559

General Information
Structure
MolImage
Molecular Formula
C₁₈H₂₀ClN₃OS
Molecular Mass
361.8889
Exact Mass
361.10156096
Charge
0
InChI
InChI=1S/C18H20ClN3OS/c1-23-16-11-9-15(10-12-16)20-18(24)22-21-17(8-5-13-19)14-6-3-2-4-7-14/h2-4,6-7,9-12H,5,8,13H2,1H3,(H2,20,22,24)
InChIKey
YJEDEXCXHHKVLP-UHFFFAOYSA-N
Canonic Smiles
ClCCC/C(=N\NC(=S)Nc1ccc(cc1)OC)/c1ccccc1
Isomeric Smiles
N(=C(\c1ccccc1)/CCCCl)/NC(=S)Nc1ccc(cc1)OC
Calculated Properties
JChem
Acid pKa
9.399969
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
4.656877
LogD (pH = 7.4)
4.652917
Log P
4.6570206
Molar Refractivity
105.1773
Polarizability
39.887047
Polar Surface Area
45.65
Rotatable Bonds
7
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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