Molecule
ID:124571
General Information
Molecular Formula
C₁₁H₁₁Cl₂N₃
Molecular Mass
256.13114
Exact Mass
255.03300273
Charge
0
InChI
InChI=1S/C11H11Cl2N3/c1-7-11(13)8(2)16(15-7)6-9-3-4-10(12)14-5-9/h3-5H,6H2,1-2H3
InChIKey
LOLVLRLPWPECQU-UHFFFAOYSA-N
Canonic Smiles
Clc1ccc(cn1)Cn1nc(c(c1C)Cl)C
Isomeric Smiles
n1(nc(c(c1C)Cl)C)Cc1cnc(Cl)cc1
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
2.6665926
LogD (pH = 7.4)
2.667098
Log P
2.6671045
Molar Refractivity
77.8292
Polarizability
24.98446
Polar Surface Area
30.71
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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