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CID 44832581

PubChem CID
44832581
Structure
CID 44832581_small.png
Molecular Formula
Status
Non-live
Molecular Weight
367.4 g/mol
Dates
  • Create:
    2010-03-23

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 44832581.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

2-(2-hydroxyethyl)-1-(4-hydroxy-3-methoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione

2.1.2 InChI

InChI=1S/C20H17NO6/c1-26-15-10-11(6-7-13(15)23)17-16-18(24)12-4-2-3-5-14(12)27-19(16)20(25)21(17)8-9-22/h2-7,10,17,22-23H,8-9H2,1H3

2.1.3 InChIKey

NHCDZRYSCXPDLZ-UHFFFAOYSA-N

2.1.4 SMILES

Isomeric SMILES
COC1=C(C=CC(=C1)C2C3=C(C(=O)N2CCO)OC4=CC=CC=C4C3=O)O

2.2 Molecular Formula

C20H17NO6

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
367.4 g/mol
Property Name
XLogP3-AA
Property Value
1.4
Property Name
Hydrogen Bond Donor Count
Property Value
2
Property Name
Hydrogen Bond Acceptor Count
Property Value
6
Property Name
Rotatable Bond Count
Property Value
4
Property Name
Exact Mass
Property Value
367.10558726 g/mol
Property Name
Monoisotopic Mass
Property Value
367.10558726 g/mol
Property Name
Topological Polar Surface Area
Property Value
96.3A^2
Property Name
Heavy Atom Count
Property Value
27
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
646
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
1
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

5 Information Sources

CONTENTS