Molecule

ID:43152

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₀BrNO₃
Molecular Mass
284.106
Exact Mass
282.98440519
Charge
0
InChI
InChI=1S/C11H10BrNO3/c1-2-15-11(14)10-9(13)7-5-6(12)3-4-8(7)16-10/h3-5H,2,13H2,1H3
InChIKey
NPRPLFNZHAIWEC-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)c1oc2c(c1N)cc(cc2)Br
Isomeric Smiles
c1(c(c2c(o1)ccc(c2)Br)N)C(=O)OCC
Calculated Properties
JChem
Acid pKa
19.227978
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
3.002482
LogD (pH = 7.4)
3.002482
Log P
3.002482
Molar Refractivity
63.8737
Polarizability
24.938877
Polar Surface Area
65.46
Rotatable Bonds
3
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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