Molecule

ID:54615

General Information
Structure
MolImage
Molecular Formula
C₁₅H₁₃Cl₂N₃
Molecular Mass
306.18982
Exact Mass
305.04865279
Charge
0
InChI
InChI=1S/C15H13Cl2N3/c16-14-3-1-11(19)6-9(14)5-10(8-18)13-7-12(20)2-4-15(13)17/h1-4,6-7,10H,5,19-20H2
InChIKey
JCQGAQSWDBLDRA-UHFFFAOYSA-N
Canonic Smiles
N#CC(c1cc(N)ccc1Cl)Cc1cc(N)ccc1Cl
Isomeric Smiles
c1(C(C#N)Cc2c(ccc(c2)N)Cl)c(ccc(c1)N)Cl
Calculated Properties
JChem
Acid pKa
13.811505
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
3.3350701
LogD (pH = 7.4)
3.34047
Log P
3.3405392
Molar Refractivity
84.6258
Polarizability
31.28453
Polar Surface Area
75.83
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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