CID 25585213
PubChem CID
25585213
Structure
Molecular Formula
Status
Non-live
Molecular Weight
468.3 g/mol
Dates
- Create:2009-05-27
Chemical Structure Depiction
2-(2-bromo-4-fluorophenoxy)-1-[4-[(2,5-dimethoxyphenyl)methyl]piperazin-4-ium-1-yl]ethanone
InChI=1S/C21H24BrFN2O4/c1-27-17-4-6-19(28-2)15(11-17)13-24-7-9-25(10-8-24)21(26)14-29-20-5-3-16(23)12-18(20)22/h3-6,11-12H,7-10,13-14H2,1-2H3/p+1
HZSHDNHZOSDTQI-UHFFFAOYSA-O
COC1=CC(=C(C=C1)OC)C[NH+]2CCN(CC2)C(=O)COC3=C(C=C(C=C3)F)Br
C21H25BrFN2O4+
Property Name
Property Value
Reference
Property Name
Molecular Weight
Property Value
468.3 g/mol
Property Name
XLogP3-AA
Property Value
3.5
Property Name
Hydrogen Bond Donor Count
Property Value
1
Property Name
Hydrogen Bond Acceptor Count
Property Value
5
Property Name
Rotatable Bond Count
Property Value
7
Property Name
Exact Mass
Property Value
467.09817 g/mol
Property Name
Monoisotopic Mass
Property Value
467.09817 g/mol
Property Name
Topological Polar Surface Area
Property Value
52.4 A^2
Property Name
Heavy Atom Count
Property Value
29
Property Name
Formal Charge
Property Value
1
Property Name
Complexity
Property Value
521
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