Molecule

ID:48362

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₂ClN₃
Molecular Mass
233.69678
Exact Mass
233.07197508
Charge
0
InChI
InChI=1S/C12H12ClN3/c1-16(8-10-5-3-2-4-6-10)12-7-11(13)14-9-15-12/h2-7,9H,8H2,1H3
InChIKey
ZLYMYVJFFLAFER-UHFFFAOYSA-N
Canonic Smiles
Clc1ncnc(c1)N(Cc1ccccc1)C
Isomeric Smiles
c1(cc(ncn1)Cl)N(Cc1ccccc1)C
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
3.3000023
LogD (pH = 7.4)
3.30092
Log P
3.300932
Molar Refractivity
67.9431
Polarizability
24.8808
Polar Surface Area
29.02
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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