Molecule

ID:58210

General Information
Structure
MolImage
Molecular Formula
C₇H₉BrN₂O₂
Molecular Mass
233.06256
Exact Mass
231.98473954
Charge
0
InChI
InChI=1S/C7H9BrN2O2/c1-4(2)10-3-5(8)6(9-10)7(11)12/h3-4H,1-2H3,(H,11,12)
InChIKey
ZLQGMHAFGMQGTD-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1nn(cc1Br)C(C)C
Isomeric Smiles
n1(cc(c(n1)C(=O)O)Br)C(C)C
Calculated Properties
JChem
Acid pKa
3.067566
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-0.4142065
LogD (pH = 7.4)
-1.4793639
Log P
1.9866747
Molar Refractivity
58.6358
Polarizability
18.000544
Polar Surface Area
55.12
Rotatable Bonds
2
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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