Molecule

ID:112992

General Information
Structure
Molecular Formula
C₉H₈BrNO₄
Molecular Mass
274.06812
Exact Mass
272.96366974
Charge
0
InChI
InChI=1S/C9H8BrNO4/c10-6-3-5(1-2-8(6)12)4-7(11-15)9(13)14/h1-3,12,15H,4H2,(H,13,14)
InChIKey
OTQJUBTXGZWKKA-UHFFFAOYSA-N
Canonic Smiles
ON=C(C(=O)O)Cc1ccc(c(c1)Br)O
Isomeric Smiles
C(=NO)(C(=O)O)Cc1cc(c(cc1)O)Br
Calculated Properties
JChem
Acid pKa
2.505438
H Acceptors
5
H Donor
3
LogD (pH = 5.5)
-0.48045123
LogD (pH = 7.4)
-1.1016258
Log P
2.3748808
Molar Refractivity
56.137
Polarizability
21.47957
Polar Surface Area
90.12
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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