Molecule
ID:42297
General Information
Molecular Formula
C₅H₅BrN₂O₂
Molecular Mass
205.0094
Exact Mass
203.95343941
Charge
0
InChI
InChI=1S/C5H5BrN2O2/c1-2-3(6)4(5(9)10)8-7-2/h1H3,(H,7,8)(H,9,10)
InChIKey
XIZPNSLYWMMPNI-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1n[nH]c(c1Br)C
Isomeric Smiles
c1(n[nH]c(c1Br)C)C(=O)O
Calculated Properties
JChem
Acid pKa
3.4059355
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-1.3394139
LogD (pH = 7.4)
-2.6490843
Log P
0.7551366
Molar Refractivity
39.0934
Polarizability
14.444399
Polar Surface Area
65.98
Rotatable Bonds
1
Lipinski's Rule of Five
true
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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