Molecule

ID:28880

General Information
Structure
Molecular Formula
C₁₄H₁₃Cl₂NO
Molecular Mass
282.16512
Exact Mass
281.0374194
Charge
0
InChI
InChI=1S/C14H13Cl2NO/c1-18-14-4-2-13(3-5-14)17-9-10-6-11(15)8-12(16)7-10/h2-8,17H,9H2,1H3
InChIKey
BTCAOUFYSDVTHB-UHFFFAOYSA-N
Canonic Smiles
COc1ccc(cc1)NCc1cc(Cl)cc(c1)Cl
Isomeric Smiles
c1c(cc(cc1Cl)CNc1ccc(cc1)OC)Cl
Calculated Properties
JChem
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
4.112352
LogD (pH = 7.4)
4.219364
Log P
4.2209153
Molar Refractivity
76.9372
Polarizability
29.153065
Polar Surface Area
21.26
Rotatable Bonds
4
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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