Molecule

ID:57366

General Information
Structure
Molecular Formula
C₉H₁₃ClN₂
Molecular Mass
184.66592
Exact Mass
184.07672611
Charge
0
InChI
InChI=1S/C9H13ClN2/c10-9-4-2-1-3-8(9)7-12-6-5-11/h1-4,12H,5-7,11H2
InChIKey
WTGFJEQTHKHUID-UHFFFAOYSA-N
Canonic Smiles
NCCNCc1ccccc1Cl
Isomeric Smiles
c1cccc(c1Cl)CNCCN
Calculated Properties
JChem
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
-2.570526
LogD (pH = 7.4)
-0.69527537
Log P
1.3386555
Molar Refractivity
52.0606
Polarizability
20.76877
Polar Surface Area
38.05
Rotatable Bonds
4
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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