Molecule

ID:105061

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₇ClN₂S
Molecular Mass
256.79478
Exact Mass
256.08009723
Charge
0
InChI
InChI=1S/C12H16N2S.ClH/c1-9-5-3-6-10(2)11(9)14-12-13-7-4-8-15-12;/h3,5-6H,4,7-8H2,1-2H3,(H,13,14);1H
InChIKey
QYEFBJRXKKSABU-UHFFFAOYSA-N
Canonic Smiles
Cc1cccc(c1NC1=NCCCS1)C.Cl
Isomeric Smiles
Cl.Cc1cccc(C)c1NC1=NCCCS1
Calculated Properties
JChem
LogD (pH = 7.4)
1.67
LogD (pH = 5.5)
1.23
Log P
3.63
Rotatable Bonds
1
H Donor
1
H Acceptors
2
Lipinski's Rule of Five
true
Acid pKa
9.54
Polar Surface Area
24.39
Polarizability
24.77
Molar Refractivity
68.82
LOG S
-3.57
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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