Molecule

ID:29020

General Information
Structure
MolImage
Molecular Formula
C₁₆H₁₇Cl₂NO₂
Molecular Mass
326.21768
Exact Mass
325.06363415
Charge
0
InChI
InChI=1S/C16H17Cl2NO2/c1-11(21-16-7-6-12(17)8-15(16)18)10-19-13-4-3-5-14(9-13)20-2/h3-9,11,19H,10H2,1-2H3
InChIKey
KRHDEYIVUSJLLT-UHFFFAOYSA-N
Canonic Smiles
COc1cccc(c1)NCC(Oc1ccc(cc1Cl)Cl)C
Isomeric Smiles
c1(c(cc(cc1)Cl)Cl)OC(CNc1cc(OC)ccc1)C
Calculated Properties
JChem
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
4.5496936
LogD (pH = 7.4)
4.556973
Log P
4.5570664
Molar Refractivity
87.2956
Polarizability
33.542896
Polar Surface Area
30.49
Rotatable Bonds
6
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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