Molecule

ID:31053

General Information
Structure
MolImage
Molecular Formula
C₉H₉Cl₂NO
Molecular Mass
218.07986
Exact Mass
217.00611927
Charge
0
InChI
InChI=1S/C9H9Cl2NO/c10-6-4-7(11)9(13)8-5(6)2-1-3-12-8/h4,12-13H,1-3H2
InChIKey
OOYLCPWMVWUZDX-UHFFFAOYSA-N
Canonic Smiles
Clc1cc(Cl)c(c2c1CCCN2)O
Isomeric Smiles
c12c(c(cc(c1CCCN2)Cl)Cl)O
Calculated Properties
JChem
Acid pKa
3.5869617
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
2.45019
LogD (pH = 7.4)
2.4492722
Log P
2.835005
Molar Refractivity
55.7529
Polarizability
20.6053
Polar Surface Area
32.26
Rotatable Bonds
0
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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