CID 5483519
PubChem CID
5483519
Structure
Preferred Compound
Molecular Formula
Status
Non-live
Molecular Weight
444.9 g/mol
Dates
- Create:2005-08-08
Chemical Structure Depiction
calcium;(4Z)-4-[(4-chloro-3-sulfonatophenyl)hydrazinylidene]-3-oxonaphthalene-2-carboxylate
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-;
SHTJFPBWSXJOBC-CRDKNBMZSA-L
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]
C17H9CaClN2O6S
Property Name
Property Value
Reference
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
Old substance
Old substance
Old substance
Old substance
CONTENTS