Molecule

ID:15151

General Information
Structure
MolImage
Molecular Formula
C₄H₃BrN₂O₂
Molecular Mass
190.98282
Exact Mass
189.93778935
Charge
0
InChI
InChI=1S/C4H3BrN2O2/c5-2-1-6-7-3(2)4(8)9/h1H,(H,6,7)(H,8,9)
InChIKey
QISOBCMNUJQOJU-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1c(Br)cn[nH]1
Isomeric Smiles
c1(c(cn[nH]1)Br)C(=O)O
Calculated Properties
JChem
Acid pKa
3.0715702
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-1.307724
LogD (pH = 7.4)
-2.3758945
Log P
1.0896157
Molar Refractivity
34.2524
Polarizability
12.752605
Polar Surface Area
65.98
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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