Molecule
ID:121285
General Information
Molecular Formula
C₇H₉BrN₂O₂
Molecular Mass
233.06256
Exact Mass
231.98473954
Charge
0
InChI
InChI=1S/C7H9BrN2O2/c1-3-12-7(11)6-5(8)4(2)9-10-6/h3H2,1-2H3,(H,9,10)
InChIKey
GNTNGOQWBKVXKE-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)c1[nH]nc(c1Br)C
Isomeric Smiles
c1(c(c(n[nH]1)C)Br)C(=O)OCC
Calculated Properties
JChem
Acid pKa
8.08021
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
1.4567084
LogD (pH = 7.4)
1.3776853
Log P
1.4578387
Molar Refractivity
48.6111
Polarizability
18.22051
Polar Surface Area
54.98
Rotatable Bonds
3
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
No Data Available
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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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