Molecule

ID:6282

General Information
Structure
Molecular Formula
C₁₇H₁₈ClNO₂S
Molecular Mass
335.84832
Exact Mass
335.0746775
Charge
0
InChI
InChI=1S/C17H18ClNO2S/c1-11(2)6-8-21-16-10-13(4-5-15(16)18)19-17(22)14-7-9-20-12(14)3/h4-7,9-10H,8H2,1-3H3,(H,19,22)
InChIKey
YZHIXLCGPOTQNB-UHFFFAOYSA-N
Canonic Smiles
CC(=CCOc1cc(ccc1Cl)NC(=S)c1ccoc1C)C
Isomeric Smiles
c1c(ccc(c1OCC=C(C)C)Cl)NC(=S)c1c(occ1)C
Calculated Properties
JChem
Acid pKa
10.848623
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
5.1024246
LogD (pH = 7.4)
5.1022797
Log P
5.1024265
Molar Refractivity
97.6317
Polarizability
36.47191
Polar Surface Area
34.4
Rotatable Bonds
5
Lipinski's Rule of Five
false
ALOGPS 2.1
Log P
4.07
LOG S
-4.44
Solubility (Water)
1.23e-02 g/l
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
References
Bioactivity
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