Molecule

ID:19585

General Information
Structure
MolImage
Molecular Formula
C₁₂H₉Cl₂NO
Molecular Mass
254.11196
Exact Mass
253.00611927
Charge
0
InChI
InChI=1S/C12H9Cl2NO/c13-8-4-1-2-7-11(8)16-12-9(14)5-3-6-10(12)15/h1-7H,15H2
InChIKey
ZOZZOTRVLSHCKE-UHFFFAOYSA-N
Canonic Smiles
Clc1ccccc1Oc1c(N)cccc1Cl
Isomeric Smiles
c1(Oc2c(Cl)cccc2)c(N)cccc1Cl
Calculated Properties
JChem
Acid pKa
19.932732
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
3.8524716
LogD (pH = 7.4)
3.8526936
Log P
3.8526964
Molar Refractivity
66.6088
Polarizability
25.579927
Polar Surface Area
35.25
Rotatable Bonds
2
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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