Molecule

ID:48692

General Information
Structure
Molecular Formula
C₁₂H₁₇ClN₂
Molecular Mass
224.72978
Exact Mass
224.10802623
Charge
0
InChI
InChI=1S/C12H17ClN2/c1-2-10-6-3-4-9-15(10)12-8-5-7-11(13)14-12/h5,7-8,10H,2-4,6,9H2,1H3
InChIKey
YMFCITLRBOCZOQ-UHFFFAOYSA-N
Canonic Smiles
CCC1CCCCN1c1cccc(n1)Cl
Isomeric Smiles
c1(nc(Cl)ccc1)N1C(CC)CCCC1
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
4.071345
LogD (pH = 7.4)
4.071755
Log P
4.07176
Molar Refractivity
65.5941
Polarizability
24.656721
Polar Surface Area
16.13
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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