Molecule

ID:24539

General Information
Structure
MolImage
Molecular Formula
C₈H₁₁Cl₂N₃
Molecular Mass
220.09904
Exact Mass
219.03300273
Charge
0
InChI
InChI=1S/C8H9N3.2ClH/c9-5-7-6-11-4-2-1-3-8(11)10-7;;/h1-4,6H,5,9H2;2*1H
InChIKey
MYPGNWBLNHLGBE-UHFFFAOYSA-N
Canonic Smiles
NCc1nc2n(c1)cccc2.Cl.Cl
Isomeric Smiles
n1c2n(cc1CN)cccc2.Cl.Cl
Calculated Properties
JChem
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
-2.8055897
LogD (pH = 7.4)
-1.2443535
Log P
-0.033210248
Molar Refractivity
43.8876
Polarizability
16.652065
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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