Molecule

ID:109210

General Information
Structure
MolImage
Molecular Formula
C₉H₅BrClNO
Molecular Mass
258.4991
Exact Mass
256.92430347
Charge
0
InChI
InChI=1S/C9H5BrClNO/c10-6-4-7(11)5-2-1-3-12-8(5)9(6)13/h1-4,13H
InChIKey
ADJQQSUBKRASQN-UHFFFAOYSA-N
Canonic Smiles
Brc1cc(Cl)c2c(c1O)nccc2
Isomeric Smiles
Oc1c2ncccc2c(Cl)cc1Br
Calculated Properties
JChem
Acid pKa
7.0958133
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
3.1836052
LogD (pH = 7.4)
2.7248425
Log P
3.2001324
Molar Refractivity
54.3878
Polarizability
22.222979
Polar Surface Area
33.12
Rotatable Bonds
0
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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