Molecule

ID:28328

General Information
Structure
Molecular Formula
C₁₁H₁₁Cl₂N₃
Molecular Mass
256.13114
Exact Mass
255.03300273
Charge
0
InChI
InChI=1S/C11H11Cl2N3/c1-7-4-11(14)15-16(7)6-8-2-3-9(12)5-10(8)13/h2-5H,6H2,1H3,(H2,14,15)
InChIKey
KEWFRECGAOYTCG-UHFFFAOYSA-N
Canonic Smiles
Clc1ccc(c(c1)Cl)Cn1nc(cc1C)N
Isomeric Smiles
n1(nc(cc1C)N)Cc1c(cc(cc1)Cl)Cl
Calculated Properties
JChem
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
3.2821643
LogD (pH = 7.4)
3.2985482
Log P
3.2987611
Molar Refractivity
79.3472
Polarizability
25.152939
Polar Surface Area
43.84
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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