Molecule

ID:28895

General Information
Structure
Molecular Formula
C₁₁H₉Cl₂NO
Molecular Mass
242.10126
Exact Mass
241.00611927
Charge
0
InChI
InChI=1S/C11H9Cl2NO/c12-10-4-3-8(6-11(10)13)14-7-9-2-1-5-15-9/h1-6,14H,7H2
InChIKey
GEIYJLOHUNFXGV-UHFFFAOYSA-N
Canonic Smiles
Clc1ccc(cc1Cl)NCc1ccco1
Isomeric Smiles
c1(cc(NCc2occc2)ccc1Cl)Cl
Calculated Properties
JChem
Acid pKa
18.296412
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
3.4384513
LogD (pH = 7.4)
3.4388282
Log P
3.438833
Molar Refractivity
62.8649
Polarizability
23.552984
Polar Surface Area
25.17
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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