Molecule
ID:57707
General Information
Molecular Formula
C₁₀H₈BrNO₄
Molecular Mass
286.07882
Exact Mass
284.96366974
Charge
0
InChI
InChI=1S/C10H8BrNO4/c11-6-1-2-7-8(5-6)16-10(15)12(7)4-3-9(13)14/h1-2,5H,3-4H2,(H,13,14)
InChIKey
IAFZBVTUIXNIPJ-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CCn1c(=O)oc2c1ccc(c2)Br
Isomeric Smiles
c1(=O)n(c2c(o1)cc(cc2)Br)CCC(=O)O
Calculated Properties
JChem
Acid pKa
2.8858128
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-0.8859902
LogD (pH = 7.4)
-1.8072358
Log P
1.6794413
Molar Refractivity
57.7869
Polarizability
22.444971
Polar Surface Area
66.84
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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