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CID 6828622

PubChem CID
6828622
Structure
CID 6828622_small.png
Preferred Compound
Molecular Formula
Status
Non-live
Molecular Weight
567.0 g/mol
Dates
  • Create:
    2006-06-06

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 6828622.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

2,4-dibromo-6-[[[2-(3-bromo-4-oxocyclohexa-2,5-dien-1-ylidene)-3H-1,3-benzoxazol-5-yl]amino]methylidene]cyclohexa-2,4-dien-1-one

2.1.2 InChI

InChI=1S/C20H11Br3N2O3/c21-12-5-11(19(27)15(23)7-12)9-24-13-2-4-18-16(8-13)25-20(28-18)10-1-3-17(26)14(22)6-10/h1-9,24-25H

2.1.3 InChIKey

GAMUCOZHGBVGEO-UHFFFAOYSA-N

2.1.4 SMILES

C1=CC2=C(C=C1NC=C3C=C(C=C(C3=O)Br)Br)NC(=C4C=CC(=O)C(=C4)Br)O2

2.2 Molecular Formula

C20H11Br3N2O3

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
567.0 g/mol
Property Name
XLogP3-AA
Property Value
5.4
Property Name
Hydrogen Bond Donor Count
Property Value
2
Property Name
Hydrogen Bond Acceptor Count
Property Value
5
Property Name
Rotatable Bond Count
Property Value
2
Property Name
Exact Mass
Property Value
565.82993 g/mol
Property Name
Monoisotopic Mass
Property Value
563.83198 g/mol
Property Name
Topological Polar Surface Area
Property Value
67.4 A^2
Property Name
Heavy Atom Count
Property Value
28
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
927
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
2
Property Name
Covalently-Bonded Unit Count
Property Value
1
Property Name
Compound Is Canonicalized
Property Value
Yes

5 Information Sources

CONTENTS