Molecule

ID:46072

General Information
Structure
Molecular Formula
C₈H₁₂Cl₂N₂O
Molecular Mass
223.09968
Exact Mass
222.03266837
Charge
0
InChI
InChI=1S/C8H10N2O.2ClH/c1-2-7(4-9-3-1)11-8-5-10-6-8;;/h1-4,8,10H,5-6H2;2*1H
InChIKey
ZYMCDKCROLDTAC-UHFFFAOYSA-N
Canonic Smiles
N1CC(C1)Oc1cccnc1.Cl.Cl
Isomeric Smiles
N1CC(Oc2cnccc2)C1.Cl.Cl
Calculated Properties
JChem
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-2.7560794
LogD (pH = 7.4)
-1.0346785
Log P
0.12174083
Molar Refractivity
40.7899
Polarizability
16.42691
Polar Surface Area
34.15
Rotatable Bonds
2
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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