Molecule

ID:47390

General Information
Structure
MolImage
Molecular Formula
C₈H₁₁Cl₂N₃O
Molecular Mass
236.09844
Exact Mass
235.02791735
Charge
0
InChI
InChI=1S/C8H10ClN3O.ClH/c9-7-3-8(12-5-11-7)13-6-1-2-10-4-6;/h3,5-6,10H,1-2,4H2;1H
InChIKey
AJGAWMDORXWWTA-UHFFFAOYSA-N
Canonic Smiles
Clc1ncnc(c1)OC1CNCC1.Cl
Isomeric Smiles
c1(ncnc(c1)Cl)OC1CCNC1.Cl
Calculated Properties
JChem
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-2.3318527
LogD (pH = 7.4)
-1.7557894
Log P
0.89454204
Molar Refractivity
50.6561
Polarizability
19.370178
Polar Surface Area
47.04
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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