Molecule

ID:122807

General Information
Structure
MolImage
Molecular Formula
C₁₂H₇ClN₂S
Molecular Mass
246.71538
Exact Mass
246.00184691
Charge
0
InChI
InChI=1S/C12H7ClN2S/c13-11-9-6-10(8-4-2-1-3-5-8)16-12(9)15-7-14-11/h1-7H
InChIKey
WJFATWIQZZNARY-UHFFFAOYSA-N
Canonic Smiles
Clc1ncnc2c1cc(s2)c1ccccc1
Isomeric Smiles
c12c(sc(c1)c1ccccc1)ncnc2Cl
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
3.761374
LogD (pH = 7.4)
3.7613757
Log P
3.7613757
Molar Refractivity
66.8014
Polarizability
26.958393
Polar Surface Area
25.78
Rotatable Bonds
1
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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