Molecule

ID:28341

General Information
Structure
Molecular Formula
C₇H₉BrN₂O₂
Molecular Mass
233.06256
Exact Mass
231.98473954
Charge
0
InChI
InChI=1S/C7H9BrN2O2/c1-4-6(8)3-10(9-4)5(2)7(11)12/h3,5H,1-2H3,(H,11,12)
InChIKey
QLKVMBIXWIDBLA-UHFFFAOYSA-N
Canonic Smiles
OC(=O)C(n1cc(c(n1)C)Br)C
Isomeric Smiles
n1(nc(c(c1)Br)C)C(C(=O)O)C
Calculated Properties
JChem
Acid pKa
2.8922198
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-1.4132695
LogD (pH = 7.4)
-2.1556172
Log P
0.83560777
Molar Refractivity
57.7542
Polarizability
18.010178
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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