Molecule

ID:47654

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₉ClN₂O
Molecular Mass
254.75576
Exact Mass
254.11859092
Charge
0
InChI
InChI=1S/C13H19ClN2O/c1-16(9-10-4-6-17-7-5-10)13-3-2-11(14)8-12(13)15/h2-3,8,10H,4-7,9,15H2,1H3
InChIKey
AUKZTLGOIINTSQ-UHFFFAOYSA-N
Canonic Smiles
Clc1ccc(c(c1)N)N(CC1CCOCC1)C
Isomeric Smiles
c1(N(CC2CCOCC2)C)c(cc(cc1)Cl)N
Calculated Properties
JChem
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
2.220991
LogD (pH = 7.4)
2.277426
Log P
2.2781951
Molar Refractivity
73.2853
Polarizability
27.317959
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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