Molecule

ID:63050

General Information
Structure
MolImage
Molecular Formula
C₈H₁₃Cl₂N₃
Molecular Mass
222.11492
Exact Mass
221.04865279
Charge
0
InChI
InChI=1S/C8H11N3.2ClH/c1-6-2-3-10-8(11-6)7-4-9-5-7;;/h2-3,7,9H,4-5H2,1H3;2*1H
InChIKey
PQAWSRJKENHPPD-UHFFFAOYSA-N
Canonic Smiles
Cc1ccnc(n1)C1CNC1.Cl.Cl
Isomeric Smiles
c1(nc(ccn1)C)C1CNC1.Cl.Cl
Calculated Properties
JChem
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-3.0185814
LogD (pH = 7.4)
-1.702184
Log P
0.22308104
Molar Refractivity
42.8598
Polarizability
16.544117
Polar Surface Area
37.81
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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