Molecule

ID:113267

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₁ClN₂S
Molecular Mass
238.73644
Exact Mass
238.03314704
Charge
0
InChI
InChI=1S/C11H11ClN2S/c1-7-11(8(2)14-13-7)15-10-5-3-9(12)4-6-10/h3-6H,1-2H3,(H,13,14)
InChIKey
FABJXTYEJRKXNN-UHFFFAOYSA-N
Canonic Smiles
Clc1ccc(cc1)Sc1c(C)n[nH]c1C
Isomeric Smiles
c1(c([nH]nc1C)C)Sc1ccc(Cl)cc1
Calculated Properties
JChem
Acid pKa
14.695285
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
3.3998854
LogD (pH = 7.4)
3.4011395
Log P
3.4011555
Molar Refractivity
66.9755
Polarizability
25.157457
Polar Surface Area
28.68
Rotatable Bonds
2
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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