Molecule

ID:103181

General Information
Structure
MolImage
Molecular Formula
C₉H₅Br₂NO
Molecular Mass
302.9501
Exact Mass
300.87378779
Charge
0
InChI
InChI=1S/C9H5Br2NO/c10-6-4-7(11)9(13)8-5(6)2-1-3-12-8/h1-4,13H
InChIKey
ZDASUJMDVPTNTF-UHFFFAOYSA-N
Canonic Smiles
Brc1cc(Br)c2c(c1O)nccc2
Isomeric Smiles
Oc1c(Br)cc(Br)c2c1nccc2
Calculated Properties
JChem
Acid pKa
7.1352267
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
3.348766
LogD (pH = 7.4)
2.9146006
Log P
3.3648405
Molar Refractivity
57.2058
Polarizability
23.251236
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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