Molecule

ID:26547

General Information
Structure
MolImage
Molecular Formula
C₂₀H₂₅ClN₂OS
Molecular Mass
376.9433
Exact Mass
376.13761211
Charge
0
InChI
InChI=1S/C20H25ClN2OS/c1-4-20(2,3)12-5-10-15-16(11-12)25-18(22)17(15)19(24)23-14-8-6-13(21)7-9-14/h6-9,12H,4-5,10-11,22H2,1-3H3,(H,23,24)
InChIKey
PGDACKXOKLZAAW-UHFFFAOYSA-N
Canonic Smiles
CCC(C1CCc2c(C1)sc(c2C(=O)Nc1ccc(cc1)Cl)N)(C)C
Isomeric Smiles
c1(c(sc2c1CCC(C2)C(CC)(C)C)N)C(=O)Nc1ccc(Cl)cc1
Calculated Properties
JChem
Acid pKa
11.420324
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
6.7846017
LogD (pH = 7.4)
6.784564
Log P
6.7846036
Molar Refractivity
107.557
Polarizability
40.280903
Polar Surface Area
55.12
Rotatable Bonds
4
Lipinski's Rule of Five
false
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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