Molecule

ID:44499

General Information
Structure
MolImage
Molecular Formula
C₈H₈BrNO₃
Molecular Mass
246.05802
Exact Mass
244.96875512
Charge
0
InChI
InChI=1S/C8H8BrNO3/c1-12-7-6(8(11)13-2)3-5(9)4-10-7/h3-4H,1-2H3
InChIKey
OLQOVEOEHQDKSC-UHFFFAOYSA-N
Canonic Smiles
COC(=O)c1cc(Br)cnc1OC
Isomeric Smiles
c1(c(ncc(c1)Br)OC)C(=O)OC
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
1.9645888
LogD (pH = 7.4)
1.9645892
Log P
1.9645892
Molar Refractivity
50.3259
Polarizability
19.40313
Polar Surface Area
48.42
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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