Molecule

ID:1494

General Information
Structure
MolImage
Molecular Formula
C₂₂H₁₆BrNO₄
Molecular Mass
438.27074
Exact Mass
437.02627
Charge
0
InChI
InChI=1S/C22H16BrNO4/c23-18-8-4-5-9-20(18)28-17-12-10-15(11-13-17)14-19(22(26)27)24-21(25)16-6-2-1-3-7-16/h1-14H,(H,24,25)(H,26,27)/b19-14-
InChIKey
WLPJLQNKCJWAFL-RGEXLXHISA-N
Canonic Smiles
OC(=O)/C(=C/c1ccc(cc1)Oc1ccccc1Br)/NC(=O)c1ccccc1
Isomeric Smiles
OC(=O)/C(=C/c1ccc(Oc2ccccc2Br)cc1)/NC(=O)c1ccccc1
Calculated Properties
JChem
Acid pKa
3.244673
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
2.687084
LogD (pH = 7.4)
1.4850637
Log P
4.9223084
Molar Refractivity
110.6627
Polarizability
41.695324
Polar Surface Area
75.63
Rotatable Bonds
6
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
4.72
LOG S
-6.09
Solubility (Water)
3.56e-04 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