Molecule

ID:29092

General Information
Structure
Molecular Formula
C₁₅H₁₅Cl₂NO
Molecular Mass
296.1917
Exact Mass
295.05306947
Charge
0
InChI
InChI=1S/C15H15Cl2NO/c1-2-19-14-9-4-3-6-11(14)10-18-13-8-5-7-12(16)15(13)17/h3-9,18H,2,10H2,1H3
InChIKey
MIPKSZSGCFOYPJ-UHFFFAOYSA-N
Canonic Smiles
CCOc1ccccc1CNc1cccc(c1Cl)Cl
Isomeric Smiles
c1(c(NCc2c(OCC)cccc2)cccc1Cl)Cl
Calculated Properties
JChem
Acid pKa
17.193857
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
4.5774555
LogD (pH = 7.4)
4.5777197
Log P
4.577723
Molar Refractivity
81.6858
Polarizability
31.024624
Polar Surface Area
21.26
Rotatable Bonds
5
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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