Molecule

ID:86675

General Information
Structure
MolImage
Molecular Formula
C₁₂H₇ClN₂S
Molecular Mass
246.71538
Exact Mass
246.00184691
Charge
0
InChI
InChI=1S/C12H7ClN2S/c13-11-6-9(8-14)7-12(15-11)16-10-4-2-1-3-5-10/h1-7H
InChIKey
UCPIRZJDXHPFEX-UHFFFAOYSA-N
Canonic Smiles
N#Cc1cc(Sc2ccccc2)nc(c1)Cl
Isomeric Smiles
n1c(cc(cc1Sc1ccccc1)C#N)Cl
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
4.2190986
LogD (pH = 7.4)
4.2190986
Log P
4.2190986
Molar Refractivity
68.4864
Polarizability
25.832329
Polar Surface Area
36.68
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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