Molecule

ID:86103

General Information
Structure
MolImage
Molecular Formula
C₁₇H₁₆Cl₂N₂O₂S
Molecular Mass
383.29214
Exact Mass
382.03095412
Charge
0
InChI
InChI=1S/C17H16Cl2N2O2S/c1-11-16(24-17(20-11)21-6-8-23-9-7-21)15(22)5-3-12-2-4-13(18)10-14(12)19/h2-5,10H,6-9H2,1H3
InChIKey
RSZCKZXKIATMBM-UHFFFAOYSA-N
Canonic Smiles
Clc1ccc(c(c1)Cl)/C=C/C(=O)c1sc(nc1C)N1CCOCC1
Isomeric Smiles
s1c(nc(c1C(=O)/C=C/c1c(cc(cc1)Cl)Cl)C)N1CCOCC1
Calculated Properties
JChem
Acid pKa
15.36221
H Acceptors
4
H Donor
0
LogD (pH = 5.5)
4.5947747
LogD (pH = 7.4)
4.59481
Log P
4.5948105
Molar Refractivity
99.047
Polarizability
37.16265
Polar Surface Area
42.43
Rotatable Bonds
4
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
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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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