CID 29074312
PubChem CID
29074312
Structure
Molecular Formula
Status
Non-live
Molecular Weight
474.4 g/mol
Dates
- Create:2009-05-28
Chemical Structure Depiction
(2Z)-2-[(3-bromophenyl)methylidene]-6-hydroxy-7-[[4-(2-hydroxyethyl)piperazin-1-ium-1-yl]methyl]-4-methyl-1-benzofuran-3-one
InChI=1S/C23H25BrN2O4/c1-15-11-19(28)18(14-26-7-5-25(6-8-26)9-10-27)23-21(15)22(29)20(30-23)13-16-3-2-4-17(24)12-16/h2-4,11-13,27-28H,5-10,14H2,1H3/p+1/b20-13-
JMKNECTZLPQKGY-MOSHPQCFSA-O
CC1=CC(=C(C2=C1C(=O)/C(=C/C3=CC(=CC=C3)Br)/O2)C[NH+]4CCN(CC4)CCO)O
C23H26BrN2O4+
Property Name
Property Value
Reference
Property Name
Molecular Weight
Property Value
474.4 g/mol
Property Name
XLogP3-AA
Property Value
3.3
Property Name
Hydrogen Bond Donor Count
Property Value
3
Property Name
Hydrogen Bond Acceptor Count
Property Value
5
Property Name
Rotatable Bond Count
Property Value
5
Property Name
Exact Mass
Property Value
473.10759 g/mol
Property Name
Monoisotopic Mass
Property Value
473.10759 g/mol
Property Name
Topological Polar Surface Area
Property Value
74.4 A^2
Property Name
Heavy Atom Count
Property Value
30
Property Name
Formal Charge
Property Value
1
Property Name
Complexity
Property Value
637
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
1
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