Molecule

ID:55217

General Information
Structure
MolImage
Molecular Formula
C₈H₁₁Cl₂N₃
Molecular Mass
220.09904
Exact Mass
219.03300273
Charge
0
InChI
InChI=1S/C8H9N3.2ClH/c9-5-7-6-10-8-3-1-2-4-11(7)8;;/h1-4,6H,5,9H2;2*1H
InChIKey
XNOITURAHACDKD-UHFFFAOYSA-N
Canonic Smiles
NCc1cnc2n1cccc2.Cl.Cl
Isomeric Smiles
n12c(ncc1CN)cccc2.Cl.Cl
Calculated Properties
JChem
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
-3.2719593
LogD (pH = 7.4)
-1.5642023
Log P
-0.19468102
Molar Refractivity
44.2873
Polarizability
16.651777
Polar Surface Area
43.32
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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