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CID 5483519

PubChem CID
5483519
Structure
CID 5483519_small.png
Preferred Compound
Molecular Formula
Status
Non-live
Molecular Weight
444.9 g/mol
Dates
  • Create:
    2005-08-08

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 5483519.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

calcium;(4Z)-4-[(4-chloro-3-sulfonatophenyl)hydrazinylidene]-3-oxonaphthalene-2-carboxylate

2.1.2 InChI

InChI=1S/C17H11ClN2O6S.Ca/c18-13-6-5-10(8-14(13)27(24,25)26)19-20-15-11-4-2-1-3-9(11)7-12(16(15)21)17(22)23;/h1-8,19H,(H,22,23)(H,24,25,26);/q;+2/p-2/b20-15-;

2.1.3 InChIKey

SHTJFPBWSXJOBC-CRDKNBMZSA-L

2.1.4 SMILES

C1=CC=C\2C(=C1)C=C(C(=O)/C2=N\NC3=CC(=C(C=C3)Cl)S(=O)(=O)[O-])C(=O)[O-].[Ca+2]

2.2 Molecular Formula

C17H9CaClN2O6S

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
444.9 g/mol
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
2
Property Name
Exact Mass
Property Value
443.9495757 g/mol
Property Name
Monoisotopic Mass
Property Value
443.9495757 g/mol
Property Name
Topological Polar Surface Area
Property Value
147 A^2
Property Name
Heavy Atom Count
Property Value
28
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
769
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
2
Property Name
Compound Is Canonicalized
Property Value
Yes

5 Information Sources

CONTENTS