Molecule

ID:71506

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₁Br₂NO₄
Molecular Mass
381.01734
Exact Mass
378.90548184
Charge
0
InChI
InChI=1S/C11H11Br2NO4/c12-8-3-1-4(9(8)13)7-6(3)10(17)14(11(7)18)2-5(15)16/h3-4,6-9H,1-2H2,(H,15,16)
InChIKey
CRKYKLQWHFYTOY-UHFFFAOYSA-N
Canonic Smiles
BrC1C2CC(C1Br)C1C2C(=O)N(C1=O)CC(=O)O
Isomeric Smiles
C(=O)(CN1C(=O)C2C(C1=O)C1C(C(C2C1)Br)Br)O
Calculated Properties
JChem
Acid pKa
2.6621234
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-2.0983121
LogD (pH = 7.4)
-2.8436227
Log P
0.65977496
Molar Refractivity
67.4515
Polarizability
26.74757
Polar Surface Area
74.68
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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