Molecule

ID:72373

General Information
Structure
MolImage
Molecular Formula
C₁₆H₂₁ClN₂OS
Molecular Mass
324.86874
Exact Mass
324.10631198
Charge
0
InChI
InChI=1S/C16H21ClN2OS/c1-9(17)14(20)19-15-12(8-18)11-6-5-10(16(2,3)4)7-13(11)21-15/h9-10H,5-7H2,1-4H3,(H,19,20)
InChIKey
NEFPUFIUDSKJSL-UHFFFAOYSA-N
Canonic Smiles
N#Cc1c(NC(=O)C(Cl)C)sc2c1CCC(C2)C(C)(C)C
Isomeric Smiles
c1(c(c2c(s1)CC(C(C)(C)C)CC2)C#N)NC(=O)C(Cl)C
Calculated Properties
JChem
Acid pKa
10.174691
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
5.0229373
LogD (pH = 7.4)
5.0222535
Log P
5.022946
Molar Refractivity
87.749
Polarizability
33.24183
Polar Surface Area
52.89
Rotatable Bonds
3
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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