Molecule

ID:10199

General Information
Structure
MolImage
Molecular Formula
C₉H₈BrNO₃
Molecular Mass
258.06872
Exact Mass
256.96875512
Charge
0
InChI
InChI=1S/C9H8BrNO3/c1-14-9(13)3-8(12)6-2-7(10)5-11-4-6/h2,4-5H,3H2,1H3
InChIKey
YVDRZMXIMURBFZ-UHFFFAOYSA-N
Canonic Smiles
COC(=O)CC(=O)c1cncc(c1)Br
Isomeric Smiles
c1(cncc(c1)C(=O)CC(=O)OC)Br
Calculated Properties
JChem
Acid pKa
7.4066606
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
1.114748
LogD (pH = 7.4)
0.8226635
Log P
1.1200961
Molar Refractivity
53.0399
Polarizability
20.62383
Polar Surface Area
56.26
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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