Molecule

ID:13326

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₇ClN₂
Molecular Mass
224.72978
Exact Mass
224.10802623
Charge
0
InChI
InChI=1S/C12H17ClN2/c1-9-4-6-15(7-5-9)12-3-2-10(14)8-11(12)13/h2-3,8-9H,4-7,14H2,1H3
InChIKey
KDGRQSQBUKTTMH-UHFFFAOYSA-N
Canonic Smiles
CC1CCN(CC1)c1ccc(cc1Cl)N
Isomeric Smiles
c1c(c(cc(c1)N)Cl)N1CCC(CC1)C
Calculated Properties
JChem
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
2.816067
LogD (pH = 7.4)
2.991031
Log P
2.9937937
Molar Refractivity
66.6824
Polarizability
24.792637
Polar Surface Area
29.26
Rotatable Bonds
1
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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