Molecule

ID:55352

General Information
Structure
Molecular Formula
C₉H₁₄Cl₂N₂
Molecular Mass
221.12686
Exact Mass
220.05340382
Charge
0
InChI
InChI=1S/C9H12N2.2ClH/c10-6-7-1-2-9-8(5-7)3-4-11-9;;/h1-2,5,11H,3-4,6,10H2;2*1H
InChIKey
NSMQMRVYUDOQRJ-UHFFFAOYSA-N
Canonic Smiles
NCc1ccc2c(c1)CCN2.Cl.Cl
Isomeric Smiles
c12c(CCN1)cc(cc2)CN.Cl.Cl
Calculated Properties
JChem
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
-2.415008
LogD (pH = 7.4)
-1.5766091
Log P
0.61168087
Molar Refractivity
48.0348
Polarizability
17.72612
Polar Surface Area
38.05
Rotatable Bonds
1
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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