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CID 30338031

PubChem CID
30338031
Structure
CID 30338031_small.png
Molecular Formula
Status
Non-live
Molecular Weight
415.9 g/mol
Dates
  • Create:
    2009-05-28

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 30338031.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

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

2.1.2 InChI

InChI=1S/C22H23ClN2O4/c23-16-3-1-15(2-4-16)13-20-21(28)17-5-6-19(27)18(22(17)29-20)14-25-9-7-24(8-10-25)11-12-26/h1-6,13,26-27H,7-12,14H2/p+1/b20-13-

2.1.3 InChIKey

XCPQUJCOSWZNOB-MOSHPQCFSA-O

2.1.4 SMILES

C1CN(CC[NH+]1CC2=C(C=CC3=C2O/C(=C\C4=CC=C(C=C4)Cl)/C3=O)O)CCO

2.2 Molecular Formula

C22H24ClN2O4+

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
415.9 g/mol
Property Name
XLogP3-AA
Property Value
2.8
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
415.1424599 g/mol
Property Name
Monoisotopic Mass
Property Value
415.1424599 g/mol
Property Name
Topological Polar Surface Area
Property Value
74.4 A^2
Property Name
Heavy Atom Count
Property Value
29
Property Name
Formal Charge
Property Value
1
Property Name
Complexity
Property Value
600
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