Molecule

ID:15687

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₇Cl₂NO₂
Molecular Mass
290.18558
Exact Mass
289.06363415
Charge
0
InChI
InChI=1S/C13H16ClNO2.ClH/c14-12-5-3-10(4-6-12)8-15-7-1-2-11(9-15)13(16)17;/h3-6,11H,1-2,7-9H2,(H,16,17);1H
InChIKey
RAUITNSZWFWJMM-UHFFFAOYSA-N
Canonic Smiles
OC(=O)C1CCCN(C1)Cc1ccc(cc1)Cl.Cl
Isomeric Smiles
Cl.c1(ccc(cc1)CN1CC(CCC1)C(=O)O)Cl
Calculated Properties
JChem
Acid pKa
3.409236
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
0.021646807
LogD (pH = 7.4)
-0.0052301083
Log P
0.022783358
Molar Refractivity
67.6334
Polarizability
26.398172
Polar Surface Area
40.54
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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