Molecule

ID:41779

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₀BrNO₄
Molecular Mass
336.1375
Exact Mass
334.97931981
Charge
0
InChI
InChI=1S/C14H10BrNO4/c1-20-14(17)13-8-11(16(18)19)6-7-12(13)9-2-4-10(15)5-3-9/h2-8H,1H3
InChIKey
KPPXSCRLTHKKED-UHFFFAOYSA-N
Canonic Smiles
COC(=O)c1cc(ccc1c1ccc(cc1)Br)[N+](=O)[O-]
Isomeric Smiles
c1c(ccc(c1)c1c(cc(cc1)[N+](=O)[O-])C(=O)OC)Br
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
4.332685
LogD (pH = 7.4)
4.332685
Log P
4.332685
Molar Refractivity
78.167
Polarizability
30.343958
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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