Molecule

ID:122815

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₇Cl₂N₃
Molecular Mass
274.18948
Exact Mass
273.07995292
Charge
0
InChI
InChI=1S/C12H15N3.2ClH/c1-9-7-10(2)15(14-9)8-11-3-5-12(13)6-4-11;;/h3-7H,8,13H2,1-2H3;2*1H
InChIKey
ACMFNEADGQXGJL-UHFFFAOYSA-N
Canonic Smiles
Nc1ccc(cc1)Cn1nc(cc1C)C.Cl.Cl
Isomeric Smiles
n1(nc(cc1C)C)Cc1ccc(N)cc1.Cl.Cl
Calculated Properties
JChem
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
1.581266
LogD (pH = 7.4)
1.6269712
Log P
1.6275846
Molar Refractivity
74.0156
Polarizability
23.158861
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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