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CID 51521542

PubChem CID
51521542
Structure
CID 51521542_small.png
Molecular Formula
Status
Non-live
Molecular Weight
438.2 g/mol
Dates
  • Create:
    2011-05-20

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 51521542.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

3-[(4E)-4-[(4-bromophenyl)hydrazinylidene]-5-oxidopyrazol-3-yl]-1-methyl-4-oxoquinolin-2-olate

2.1.2 InChI

InChI=1S/C19H14BrN5O3/c1-25-13-5-3-2-4-12(13)17(26)14(19(25)28)15-16(18(27)24-22-15)23-21-11-8-6-10(20)7-9-11/h2-9,21,28H,1H3,(H,23,24,27)/p-2

2.1.3 InChIKey

INJLJTFKDLSXKC-UHFFFAOYSA-L

2.1.4 SMILES

CN1C2=CC=CC=C2C(=O)C(=C1[O-])C\3=NN=C(/C3=N/NC4=CC=C(C=C4)Br)[O-]

2.2 Molecular Formula

C19H12BrN5O3-2

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
438.2 g/mol
Property Name
XLogP3-AA
Property Value
5.3
Property Name
Hydrogen Bond Donor Count
Property Value
1
Property Name
Hydrogen Bond Acceptor Count
Property Value
8
Property Name
Rotatable Bond Count
Property Value
3
Property Name
Exact Mass
Property Value
437.01235 g/mol
Property Name
Monoisotopic Mass
Property Value
437.01235 g/mol
Property Name
Topological Polar Surface Area
Property Value
116 A^2
Property Name
Heavy Atom Count
Property Value
28
Property Name
Formal Charge
Property Value
-2
Property Name
Complexity
Property Value
782
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