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CID 32885619

PubChem CID
32885619
Structure
CID 32885619_small.png
Molecular Formula
Status
Non-live
Molecular Weight
430.1 g/mol
Dates
  • Create:
    2009-05-29

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 32885619.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

6-bromo-2-[(E)-2-(4-bromophenyl)-1-cyanoethenyl]quinazolin-4-olate

2.1.2 InChI

InChI=1S/C17H9Br2N3O/c18-12-3-1-10(2-4-12)7-11(9-20)16-21-15-6-5-13(19)8-14(15)17(23)22-16/h1-8H,(H,21,22,23)/p-1/b11-7+

2.1.3 InChIKey

SAWXKPHLATYSQQ-YRNVUSSQSA-M

2.1.4 SMILES

C1=CC(=CC=C1/C=C(\C#N)/C2=NC3=C(C=C(C=C3)Br)C(=N2)[O-])Br

2.2 Molecular Formula

C17H8Br2N3O-

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
430.1 g/mol
Property Name
XLogP3-AA
Property Value
5.4
Property Name
Hydrogen Bond Donor Count
Property Value
0
Property Name
Hydrogen Bond Acceptor Count
Property Value
4
Property Name
Rotatable Bond Count
Property Value
2
Property Name
Exact Mass
Property Value
429.90136 g/mol
Property Name
Monoisotopic Mass
Property Value
427.90341 g/mol
Property Name
Topological Polar Surface Area
Property Value
72.6 A^2
Property Name
Heavy Atom Count
Property Value
23
Property Name
Formal Charge
Property Value
-1
Property Name
Complexity
Property Value
495
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