Molecule

ID:36045

General Information
Structure
Molecular Formula
C₁₂H₁₇ClN₂
Molecular Mass
224.72978
Exact Mass
224.10802623
Charge
0
InChI
InChI=1S/C12H16N2.ClH/c1-9-3-4-12-10(7-9)8-11(5-6-13)14(12)2;/h3-4,7-8H,5-6,13H2,1-2H3;1H
InChIKey
MTTONFDJKWINJL-UHFFFAOYSA-N
Canonic Smiles
NCCc1cc2c(n1C)ccc(c2)C.Cl
Isomeric Smiles
c1(ccc2n(c(cc2c1)CCN)C)C.Cl
Calculated Properties
JChem
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
-1.099023
LogD (pH = 7.4)
-0.45646614
Log P
1.9148346
Molar Refractivity
60.2987
Polarizability
24.292542
Polar Surface Area
30.95
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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