Molecule

ID:47628

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₉ClN₂O
Molecular Mass
254.75576
Exact Mass
254.11859092
Charge
0
InChI
InChI=1S/C13H19ClN2O/c1-16(9-10-5-7-17-8-6-10)13-11(14)3-2-4-12(13)15/h2-4,10H,5-9,15H2,1H3
InChIKey
BDODEELYNQSNQT-UHFFFAOYSA-N
Canonic Smiles
CN(c1c(N)cccc1Cl)CC1CCOCC1
Isomeric Smiles
N(c1c(N)cccc1Cl)(CC1CCOCC1)C
Calculated Properties
JChem
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
2.2743077
LogD (pH = 7.4)
2.278146
Log P
2.2781951
Molar Refractivity
73.2853
Polarizability
27.333387
Polar Surface Area
38.49
Rotatable Bonds
3
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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