Molecule

ID:41763

General Information
Structure
MolImage
Molecular Formula
C₉H₆Cl₂O
Molecular Mass
201.04934
Exact Mass
199.97957017
Charge
0
InChI
InChI=1S/C9H6Cl2O/c1-2-5-12-9-4-3-7(10)6-8(9)11/h1,3-4,6H,5H2
InChIKey
KEIKGHHJUQTGSZ-UHFFFAOYSA-N
Canonic Smiles
C#CCOc1ccc(cc1Cl)Cl
Isomeric Smiles
C(#C)COc1c(cc(cc1)Cl)Cl
Calculated Properties
JChem
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
3.251747
LogD (pH = 7.4)
3.251747
Log P
3.251747
Molar Refractivity
49.711
Polarizability
19.21595
Polar Surface Area
9.23
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
No Data Available
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Molecule Details
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References
Bioactivity
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