Molecule

ID:80598

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₅Cl₂NO₂
Molecular Mass
276.159
Exact Mass
275.04798409
Charge
0
InChI
InChI=1S/C12H14ClNO2.ClH/c13-12(15)11-9-14(6-7-16-11)8-10-4-2-1-3-5-10;/h1-5,11H,6-9H2;1H
InChIKey
YSRHHGPYAJFXPW-UHFFFAOYSA-N
Canonic Smiles
ClC(=O)C1OCCN(C1)Cc1ccccc1.Cl
Isomeric Smiles
N1(CC(C(=O)Cl)OCC1)Cc1ccccc1.Cl
Calculated Properties
JChem
Acid pKa
19.734594
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
1.6489456
LogD (pH = 7.4)
1.9147112
Log P
1.9194114
Molar Refractivity
63.3636
Polarizability
24.806887
Polar Surface Area
29.54
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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