CID 45394250
PubChem CID
45394250
Structure
Molecular Formula
Status
Non-live
Molecular Weight
442.3 g/mol
Dates
- Create:2010-05-24
Chemical Structure Depiction
2-[2-[4-(4-bromophenoxy)anilino]-2-oxoethoxy]benzoic acid
InChI=1S/C21H16BrNO5/c22-14-5-9-16(10-6-14)28-17-11-7-15(8-12-17)23-20(24)13-27-19-4-2-1-3-18(19)21(25)26/h1-12H,13H2,(H,23,24)(H,25,26)
FNXIIPQXALRHLT-UHFFFAOYSA-N
C1=CC=C(C(=C1)C(=O)O)OCC(=O)NC2=CC=C(C=C2)OC3=CC=C(C=C3)Br
C21H16BrNO5
Property Name
Property Value
Reference
Property Name
Molecular Weight
Property Value
442.3 g/mol
Property Name
XLogP3-AA
Property Value
4.5
Property Name
Hydrogen Bond Donor Count
Property Value
2
Property Name
Hydrogen Bond Acceptor Count
Property Value
5
Property Name
Rotatable Bond Count
Property Value
7
Property Name
Exact Mass
Property Value
441.02119 g/mol
Property Name
Monoisotopic Mass
Property Value
441.02119 g/mol
Property Name
Topological Polar Surface Area
Property Value
84.9 A^2
Property Name
Heavy Atom Count
Property Value
28
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
515
Property Name
Isotope Atom Count
Property Value
0
Property Name
Defined Atom Stereocenter Count
Property Value
0
Property Name
Undefined Atom Stereocenter Count
Property Value
0
Property Name
Defined Bond Stereocenter Count
Property Value
0
Property Name
Undefined Bond Stereocenter Count
Property Value
0
Property Name
Covalently-Bonded Unit Count
Property Value
1
Property Name
Compound Is Canonicalized
Property Value
Yes
Old substance
Old substance
CONTENTS