Molecule

ID:5146

General Information
Structure
Molecular Formula
C₁₃H₈BrNO₄
Molecular Mass
322.11092
Exact Mass
320.96366974
Charge
0
InChI
InChI=1S/C13H8BrNO4/c14-9-4-8(10(17)5-11(9)18)13-7-2-1-6(16)3-12(7)19-15-13/h1-5,16-18H
InChIKey
LZACPHWPRDKUPK-UHFFFAOYSA-N
Canonic Smiles
Oc1ccc2c(c1)onc2c1cc(Br)c(cc1O)O
Isomeric Smiles
c1cc2c(cc1O)onc2c1cc(c(cc1O)O)Br
Calculated Properties
JChem
Acid pKa
7.437472
H Acceptors
4
H Donor
3
LogD (pH = 5.5)
3.242849
LogD (pH = 7.4)
2.956244
Log P
3.2478015
Molar Refractivity
72.1574
Polarizability
29.35861
Polar Surface Area
86.72
Rotatable Bonds
1
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
3.23
LOG S
-2.85
Solubility (Water)
4.53e-01 g/l
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
Click here to submit data
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