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CID 29073913

PubChem CID
29073913
Structure
CID 29073913_small.png
Molecular Formula
Status
Non-live
Molecular Weight
413.5 g/mol
Dates
  • Create:
    2009-05-28

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 29073913.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

(2Z)-2-[(4-fluorophenyl)methylidene]-6-hydroxy-7-[[4-(2-hydroxyethyl)piperazin-1-ium-1-yl]methyl]-4-methyl-1-benzofuran-3-one

2.1.2 InChI

InChI=1S/C23H25FN2O4/c1-15-12-19(28)18(14-26-8-6-25(7-9-26)10-11-27)23-21(15)22(29)20(30-23)13-16-2-4-17(24)5-3-16/h2-5,12-13,27-28H,6-11,14H2,1H3/p+1/b20-13-

2.1.3 InChIKey

CJDHEWSAENJCNJ-MOSHPQCFSA-O

2.1.4 SMILES

CC1=CC(=C(C2=C1C(=O)/C(=C/C3=CC=C(C=C3)F)/O2)C[NH+]4CCN(CC4)CCO)O

2.2 Molecular Formula

C23H26FN2O4+

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
413.5 g/mol
Property Name
XLogP3-AA
Property Value
2.7
Property Name
Hydrogen Bond Donor Count
Property Value
3
Property Name
Hydrogen Bond Acceptor Count
Property Value
6
Property Name
Rotatable Bond Count
Property Value
5
Property Name
Exact Mass
Property Value
413.18766048 g/mol
Property Name
Monoisotopic Mass
Property Value
413.18766048 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
629
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

5 Information Sources

CONTENTS