Molecule

ID:18540

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₇ClN₂
Molecular Mass
224.72978
Exact Mass
224.10802623
Charge
0
InChI
InChI=1S/C12H16N2.ClH/c1-9-10(7-8-13)11-5-3-4-6-12(11)14(9)2;/h3-6H,7-8,13H2,1-2H3;1H
InChIKey
BGEDFSZTTCITBS-UHFFFAOYSA-N
Canonic Smiles
NCCc1c(C)n(c2c1cccc2)C.Cl
Isomeric Smiles
n1(c(c(c2c1cccc2)CCN)C)C.Cl
Calculated Properties
JChem
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
-1.097388
LogD (pH = 7.4)
-0.35338593
Log P
1.9096749
Molar Refractivity
60.4193
Polarizability
24.293022
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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