Molecule

ID:42976

General Information
Structure
MolImage
Molecular Formula
C₉H₈BrNO₄
Molecular Mass
274.06812
Exact Mass
272.96366974
Charge
0
InChI
InChI=1S/C9H8BrNO4/c1-15-9-3-2-6(8(12)5-10)4-7(9)11(13)14/h2-4H,5H2,1H3
InChIKey
CVPDMBUSCIDXCM-UHFFFAOYSA-N
Canonic Smiles
BrCC(=O)c1ccc(c(c1)[N+](=O)[O-])OC
Isomeric Smiles
[N+](=O)(c1cc(C(=O)CBr)ccc1OC)[O-]
Calculated Properties
JChem
Acid pKa
15.327712
H Acceptors
4
H Donor
0
LogD (pH = 5.5)
2.0360453
LogD (pH = 7.4)
2.0360453
Log P
2.0360453
Molar Refractivity
57.9854
Polarizability
21.435846
Polar Surface Area
72.12
Rotatable Bonds
4
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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