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CID 69461335

PubChem CID
69461335
Structure
CID 69461335_small.png
Molecular Formula
Status
Non-live
Molecular Weight
476.5 g/mol
Dates
  • Create:
    2012-12-01

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 69461335.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 InChI

InChI=1S/C10H9NO.2C9H7NO.Al/c1-7-5-6-11-10-8(7)3-2-4-9(10)12;2*11-8-5-1-3-7-4-2-6-10-9(7)8;/h2-6,12H,1H3;2*1-6,11H;

2.1.2 InChIKey

JYKVQXFFMCLUKF-UHFFFAOYSA-N

2.1.3 SMILES

CC1=C2C=CC=C(C2=NC=C1)O.C1=CC2=C(C(=C1)O)N=CC=C2.C1=CC2=C(C(=C1)O)N=CC=C2.[Al]

2.2 Molecular Formula

C28H23AlN3O3

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
476.5 g/mol
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
0
Property Name
Exact Mass
Property Value
476.1554800 g/mol
Property Name
Monoisotopic Mass
Property Value
476.1554800 g/mol
Property Name
Topological Polar Surface Area
Property Value
99.4 A^2
Property Name
Heavy Atom Count
Property Value
35
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
297
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
0
Property Name
Covalently-Bonded Unit Count
Property Value
4
Property Name
Compound Is Canonicalized
Property Value
Yes

5 Information Sources

CONTENTS