Molecule

ID:125031

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₆Cl₃N₃
Molecular Mass
308.63454
Exact Mass
307.04098057
Charge
0
InChI
InChI=1S/C12H14ClN3.2ClH/c1-7-8(2)15-16(9(7)3)10-4-5-11(13)12(14)6-10;;/h4-6H,14H2,1-3H3;2*1H
InChIKey
HZDIXAGUQXZKCG-UHFFFAOYSA-N
Canonic Smiles
Nc1cc(ccc1Cl)n1nc(c(c1C)C)C.Cl.Cl
Isomeric Smiles
n1(nc(c(c1C)C)C)c1cc(c(cc1)Cl)N.Cl.Cl
Calculated Properties
JChem
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
2.6762407
LogD (pH = 7.4)
2.678507
Log P
2.678536
Molar Refractivity
68.7073
Polarizability
25.686638
Polar Surface Area
43.84
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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