Molecule

ID:41994

General Information
Structure
MolImage
Molecular Formula
C₁₃H₈BrNO₄
Molecular Mass
322.11092
Exact Mass
320.96366974
Charge
0
InChI
InChI=1S/C13H8BrNO4/c14-9-3-1-8(2-4-9)11-6-5-10(15(18)19)7-12(11)13(16)17/h1-7H,(H,16,17)
InChIKey
WLKHAJFGWSZCJC-UHFFFAOYSA-N
Canonic Smiles
Brc1ccc(cc1)c1ccc(cc1C(=O)O)[N+](=O)[O-]
Isomeric Smiles
c1c(ccc(c1)c1c(cc(cc1)[N+](=O)[O-])C(=O)O)Br
Calculated Properties
JChem
Acid pKa
3.3050723
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
1.8087505
LogD (pH = 7.4)
0.5617693
Log P
3.986791
Molar Refractivity
73.3979
Polarizability
28.286995
Polar Surface Area
83.12
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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