Molecule

ID:55836

General Information
Structure
Molecular Formula
C₉H₁₃ClN₂
Molecular Mass
184.66592
Exact Mass
184.07672611
Charge
0
InChI
InChI=1S/C9H12N2.ClH/c10-9(11)7-6-8-4-2-1-3-5-8;/h1-5H,6-7H2,(H3,10,11);1H
InChIKey
WNSJACFIQOWCHL-UHFFFAOYSA-N
Canonic Smiles
NC(=N)CCc1ccccc1.Cl
Isomeric Smiles
c1cccc(c1)CCC(=N)N.Cl
Calculated Properties
JChem
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
-1.0970047
LogD (pH = 7.4)
-1.0965452
Log P
1.3184483
Molar Refractivity
56.3829
Polarizability
17.654406
Polar Surface Area
49.87
Rotatable Bonds
3
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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