Molecule

ID:26970

General Information
Structure
MolImage
Molecular Formula
C₁₆H₂₁ClN₂OS
Molecular Mass
324.86874
Exact Mass
324.10631198
Charge
0
InChI
InChI=1S/C16H21ClN2OS/c1-4-16(2,3)10-5-6-11-12(9-18)15(19-14(20)8-17)21-13(11)7-10/h10H,4-8H2,1-3H3,(H,19,20)
InChIKey
PEEKNLQAZHHZIQ-UHFFFAOYSA-N
Canonic Smiles
ClCC(=O)Nc1sc2c(c1C#N)CCC(C2)C(CC)(C)C
Isomeric Smiles
c1(c(c2c(s1)CC(C(CC)(C)C)CC2)C#N)NC(=O)CCl
Calculated Properties
JChem
Acid pKa
10.226495
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
4.8987427
LogD (pH = 7.4)
4.8981357
Log P
4.8987503
Molar Refractivity
87.8561
Polarizability
33.240887
Polar Surface Area
52.89
Rotatable Bonds
4
Lipinski's Rule of Five
true
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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