Molecule

ID:65695

General Information
Structure
MolImage
Molecular Formula
C₉H₈BrNO₃
Molecular Mass
258.06872
Exact Mass
256.96875512
Charge
0
InChI
InChI=1S/C9H8BrNO3/c1-13-8-7-5(3-11-9(8)10)2-6(4-12)14-7/h2-3,12H,4H2,1H3
InChIKey
XDQSVJUQVZJQMK-UHFFFAOYSA-N
Canonic Smiles
COc1c(Br)ncc2c1oc(c2)CO
Isomeric Smiles
n1c(c(c2c(c1)cc(o2)CO)OC)Br
Calculated Properties
JChem
Acid pKa
13.591144
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
0.88395023
LogD (pH = 7.4)
0.88395125
Log P
0.88395154
Molar Refractivity
54.3638
Polarizability
21.733952
Polar Surface Area
55.49
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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