Molecule

ID:1343

General Information
Structure
MolImage
Molecular Formula
C₁₆H₁₅ClN₂OS
Molecular Mass
318.8211
Exact Mass
318.05936179
Charge
0
InChI
InChI=1S/C16H15ClN2OS/c1-3-10-8-12-15(11-6-4-5-7-13(11)17)18-9-14(20)19(2)16(12)21-10/h4-8H,3,9H2,1-2H3
InChIKey
CHBRHODLKOZEPZ-UHFFFAOYSA-N
Canonic Smiles
CCc1sc2c(c1)C(=NCC(=O)N2C)c1ccccc1Cl
Isomeric Smiles
Clc1c(C2=NCC(=O)N(c3sc(cc23)CC)C)cccc1
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
4.1126184
LogD (pH = 7.4)
4.11295
Log P
4.112954
Molar Refractivity
85.6579
Polarizability
32.618286
Polar Surface Area
32.67
Rotatable Bonds
2
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
3.58
LOG S
-4.77
Solubility (Water)
5.37e-03 g/l
Data Source
Names and Identifiers
Registration numbers
Properties
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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