Molecule

ID:70657

General Information
Structure
Molecular Formula
C₅H₄BrNO₃
Molecular Mass
205.99416
Exact Mass
204.93745499
Charge
0
InChI
InChI=1S/C5H4BrNO3/c1-2-7-3(5(8)9)4(6)10-2/h1H3,(H,8,9)
InChIKey
DYSCBFBGIQPIAS-UHFFFAOYSA-N
Canonic Smiles
Cc1oc(c(n1)C(=O)O)Br
Isomeric Smiles
o1c(nc(c1Br)C(=O)O)C
Calculated Properties
JChem
Acid pKa
3.827806
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-1.1246018
LogD (pH = 7.4)
-2.6986492
Log P
0.5507433
Molar Refractivity
35.4971
Polarizability
13.819196
Polar Surface Area
63.33
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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