Molecule

ID:43686

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₀BrNO₂
Molecular Mass
268.1066
Exact Mass
266.98949057
Charge
0
InChI
InChI=1S/C11H10BrNO2/c1-2-15-11(14)10-6-7-5-8(12)3-4-9(7)13-10/h3-6,13H,2H2,1H3
InChIKey
LWRLKENDQISGEU-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)c1cc2c([nH]1)ccc(c2)Br
Isomeric Smiles
c1([nH]c2c(c1)cc(cc2)Br)C(=O)OCC
Calculated Properties
JChem
Acid pKa
11.163764
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
3.1210456
LogD (pH = 7.4)
3.1209807
Log P
3.1210465
Molar Refractivity
61.4187
Polarizability
24.54053
Polar Surface Area
42.09
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
Click here to submit data
Molecular Spectra
No Data Available
Click here to submit data
Molecule Details
References
Bioactivity
Navigation