Molecule

ID:57030

General Information
Structure
MolImage
Molecular Formula
C₁₄H₈BrNO₃
Molecular Mass
318.12222
Exact Mass
316.96875512
Charge
0
InChI
InChI=1S/C14H8BrNO3/c15-8-3-4-9-10(14(17)18)7-12(16-11(9)6-8)13-2-1-5-19-13/h1-7H,(H,17,18)
InChIKey
WSDSHNWSWAJPBY-UHFFFAOYSA-N
Canonic Smiles
Brc1ccc2c(c1)nc(cc2C(=O)O)c1ccco1
Isomeric Smiles
c1c(cc2c(c1)c(cc(n2)c1ccco1)C(=O)O)Br
Calculated Properties
JChem
Acid pKa
3.553487
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.7103366
LogD (pH = 7.4)
0.29183897
Log P
3.6505582
Molar Refractivity
72.0134
Polarizability
29.80691
Polar Surface Area
63.33
Rotatable Bonds
2
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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