Molecule

ID:55514

General Information
Structure
MolImage
Molecular Formula
C₈H₁₃Cl₂N₃
Molecular Mass
222.11492
Exact Mass
221.04865279
Charge
0
InChI
InChI=1S/C8H11N3.2ClH/c1-2-8(11-3-1)7-4-9-6-10-5-7;;/h4-6,8,11H,1-3H2;2*1H
InChIKey
QDBSSWJYOFRDNO-UHFFFAOYSA-N
Canonic Smiles
C1CNC(C1)c1cncnc1.Cl.Cl
Isomeric Smiles
c1ncncc1C1NCCC1.Cl.Cl
Calculated Properties
JChem
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-3.1365838
LogD (pH = 7.4)
-2.3225377
Log P
0.073648825
Molar Refractivity
43.1815
Polarizability
16.696426
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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