Molecule

ID:17385

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₂ClN₃
Molecular Mass
221.68608
Exact Mass
221.07197508
Charge
0
InChI
InChI=1S/C11H12ClN3/c1-8-6-11(13)15(14-8)7-9-2-4-10(12)5-3-9/h2-6H,7,13H2,1H3
InChIKey
FPZRXCCZKYDEIB-UHFFFAOYSA-N
Canonic Smiles
Clc1ccc(cc1)Cn1nc(cc1N)C
Isomeric Smiles
n1(Cc2ccc(cc2)Cl)nc(cc1N)C
Calculated Properties
JChem
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
2.096187
LogD (pH = 7.4)
2.1210327
Log P
2.1213589
Molar Refractivity
72.924
Polarizability
23.248777
Polar Surface Area
43.84
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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