Molecule

ID:45170

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₀BrNO₂
Molecular Mass
292.128
Exact Mass
290.98949057
Charge
0
InChI
InChI=1S/C13H10BrNO2/c14-13-12(7-6-11(8-16)15-13)17-9-10-4-2-1-3-5-10/h1-8H,9H2
InChIKey
HFYZXABRKXSZPG-UHFFFAOYSA-N
Canonic Smiles
O=Cc1ccc(c(n1)Br)OCc1ccccc1
Isomeric Smiles
n1c(c(OCc2ccccc2)ccc1C=O)Br
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
3.6836948
LogD (pH = 7.4)
3.6836953
Log P
3.6836953
Molar Refractivity
69.6407
Polarizability
26.282846
Polar Surface Area
39.19
Rotatable Bonds
4
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