Molecule

ID:124888

General Information
Structure
MolImage
Molecular Formula
C₁₆H₁₅ClN₂S
Molecular Mass
302.8217
Exact Mass
302.06444717
Charge
0
InChI
InChI=1S/C16H14N2S.ClH/c17-10-12-6-8-14(9-7-12)16-18-15(11-19-16)13-4-2-1-3-5-13;/h1-9,11H,10,17H2;1H
InChIKey
MQIVYSIPVORMJR-UHFFFAOYSA-N
Canonic Smiles
NCc1ccc(cc1)c1scc(n1)c1ccccc1.Cl
Isomeric Smiles
n1c(scc1c1ccccc1)c1ccc(cc1)CN.Cl
Calculated Properties
JChem
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
0.8384966
LogD (pH = 7.4)
1.8553395
Log P
3.815653
Molar Refractivity
89.6056
Polarizability
32.806126
Polar Surface Area
38.91
Rotatable Bonds
3
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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