Molecule

ID:46987

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₇Cl₂NO₂
Molecular Mass
278.17488
Exact Mass
277.06363415
Charge
0
InChI
InChI=1S/C12H16ClNO2.ClH/c1-15-10-2-3-12(11(13)8-10)16-9-4-6-14-7-5-9;/h2-3,8-9,14H,4-7H2,1H3;1H
InChIKey
VHPFDPZLIJEPIC-UHFFFAOYSA-N
Canonic Smiles
COc1ccc(c(c1)Cl)OC1CCNCC1.Cl
Isomeric Smiles
c1(c(cc(cc1)OC)Cl)OC1CCNCC1.Cl
Calculated Properties
JChem
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-1.3016925
LogD (pH = 7.4)
-0.45737332
Log P
1.9057062
Molar Refractivity
63.9456
Polarizability
25.421574
Polar Surface Area
30.49
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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