Molecule

ID:59204

General Information
Structure
MolImage
Molecular Formula
C₁₆H₁₃Cl₂N₃
Molecular Mass
318.20052
Exact Mass
317.04865279
Charge
0
InChI
InChI=1S/C16H13Cl2N3/c17-9-15-20-14-7-2-1-6-13(14)16(21-15)19-10-11-4-3-5-12(18)8-11/h1-8H,9-10H2,(H,19,20,21)
InChIKey
RHINTAFWLFIDPC-UHFFFAOYSA-N
Canonic Smiles
ClCc1nc(NCc2cccc(c2)Cl)c2c(n1)cccc2
Isomeric Smiles
c1ccc2c(c1)c(nc(n2)CCl)NCc1cc(ccc1)Cl
Calculated Properties
JChem
Acid pKa
18.436531
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
4.982672
LogD (pH = 7.4)
4.992773
Log P
4.992903
Molar Refractivity
88.1028
Polarizability
34.13302
Polar Surface Area
37.81
Rotatable Bonds
4
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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