Molecule

ID:47745

General Information
Structure
Molecular Formula
C₁₂H₁₇ClN₂
Molecular Mass
224.72978
Exact Mass
224.10802623
Charge
0
InChI
InChI=1S/C12H17ClN2/c1-9-3-2-6-15(8-9)12-5-4-10(14)7-11(12)13/h4-5,7,9H,2-3,6,8,14H2,1H3
InChIKey
GVZXCXVRHHROFD-UHFFFAOYSA-N
Canonic Smiles
CC1CCCN(C1)c1ccc(cc1Cl)N
Isomeric Smiles
N1(c2c(cc(cc2)N)Cl)CC(CCC1)C
Calculated Properties
JChem
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
2.887634
LogD (pH = 7.4)
3.0688634
Log P
3.0717473
Molar Refractivity
66.6054
Polarizability
24.792633
Polar Surface Area
29.26
Rotatable Bonds
1
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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