Molecule

ID:54586

General Information
Structure
Loading...
Molecular Formula
C₈H₆BrNO₃
Molecular Mass
244.04214
Exact Mass
242.95310506
Charge
0
InChI
InChI=1S/C8H6BrNO3/c9-6-3-10-8-7(5(6)4-11)12-1-2-13-8/h3-4H,1-2H2
InChIKey
JJNDHPAJDPGMOV-UHFFFAOYSA-N
Canonic Smiles
O=Cc1c(Br)cnc2c1OCCO2
Isomeric Smiles
c1(cnc2c(c1C=O)OCCO2)Br
Calculated Properties
JChem
H Acceptors
4
H Donor
0
LogD (pH = 5.5)
1.3444179
LogD (pH = 7.4)
1.3444184
Log P
1.3444184
Molar Refractivity
49.3788
Polarizability
18.718794
Polar Surface Area
48.42
Rotatable Bonds
1
Lipinski's Rule of Five
true
Data Source
Loading...
Names and Identifiers
Loading...
Registration numbers
Loading...
Properties
Loading...
Related Proteins
No Data Available
Click here to submit data
Molecular Spectra
No Data Available
Click here to submit data
Molecule Details
Loading...
References
Loading...
Bioactivity
Loading...