Molecule

ID:40019

General Information
Structure
MolImage
Molecular Formula
C₁₃H₉ClN₂S
Molecular Mass
260.74196
Exact Mass
260.01749698
Charge
0
InChI
InChI=1S/C13H9ClN2S/c14-10-2-4-11(5-3-10)17-13-6-1-9(8-15)7-12(13)16/h1-7H,16H2
InChIKey
YMANFQMMJMRHMN-UHFFFAOYSA-N
Canonic Smiles
N#Cc1ccc(c(c1)N)Sc1ccc(cc1)Cl
Isomeric Smiles
c1(Sc2ccc(Cl)cc2)c(cc(cc1)C#N)N
Calculated Properties
JChem
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
3.7931576
LogD (pH = 7.4)
3.7932096
Log P
3.7932103
Molar Refractivity
73.9689
Polarizability
27.787285
Polar Surface Area
49.81
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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