Molecule

ID:53067

General Information
Structure
MolImage
Molecular Formula
C₈H₅BrN₂O
Molecular Mass
225.0421
Exact Mass
223.95852479
Charge
0
InChI
InChI=1S/C8H5BrN2O/c9-5-1-2-7-6(3-5)8(4-12)11-10-7/h1-4H,(H,10,11)
InChIKey
ILGTYHMEQSSHFG-UHFFFAOYSA-N
Canonic Smiles
Brc1cc2c(C=O)n[nH]c2cc1
Isomeric Smiles
[nH]1nc(c2cc(ccc12)Br)C=O
Calculated Properties
JChem
Acid pKa
10.190321
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
2.4520967
LogD (pH = 7.4)
2.4514198
Log P
2.4521058
Molar Refractivity
49.8947
Polarizability
19.327168
Polar Surface Area
45.75
Rotatable Bonds
1
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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