Molecule

ID:45210

General Information
Structure
Molecular Formula
C₈H₆BrCl₂NO₂
Molecular Mass
298.94874
Exact Mass
296.8958958
Charge
0
InChI
InChI=1S/C8H6BrCl2NO2/c1-2-14-8(13)4-3-12-7(11)5(9)6(4)10/h3H,2H2,1H3
InChIKey
ODTKOAIVGLPTNA-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)c1cnc(c(c1Cl)Br)Cl
Isomeric Smiles
c1(c(c(c(nc1)Cl)Br)Cl)C(=O)OCC
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
3.3128774
LogD (pH = 7.4)
3.3128774
Log P
3.3128774
Molar Refractivity
58.9687
Polarizability
22.728462
Polar Surface Area
39.19
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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