Molecule

ID:121111

General Information
Structure
MolImage
Molecular Formula
C₈H₁₁BrN₂O₂
Molecular Mass
247.08914
Exact Mass
246.0003896
Charge
0
InChI
InChI=1S/C8H11BrN2O2/c1-4(2)6-5(9)7(8(12)13)11(3)10-6/h4H,1-3H3,(H,12,13)
InChIKey
KAYGVAOJLCKAEQ-UHFFFAOYSA-N
Canonic Smiles
CC(c1nn(c(c1Br)C(=O)O)C)C
Isomeric Smiles
c1(c(c(nn1C)C(C)C)Br)C(=O)O
Calculated Properties
JChem
Acid pKa
3.186958
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-0.1763673
LogD (pH = 7.4)
-1.3270289
Log P
2.1223347
Molar Refractivity
63.5108
Polarizability
19.718746
Polar Surface Area
55.12
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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