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CID 161148979

PubChem CID
161148979
Structure
CID 161148979_small.png
Molecular Formula
Status
Non-live
Molecular Weight
552.00 g/mol
Dates
  • Create:
    2021-12-03

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 161148979.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

aluminum;calcium;dihydrogen phosphate

2.1.2 InChI

InChI=1S/Al.Ca.5H3O4P/c;;5*1-5(2,3)4/h;;5*(H3,1,2,3,4)/q+3;+2;;;;;/p-5

2.1.3 InChIKey

UOKOOWNVHRWKHU-UHFFFAOYSA-I

2.1.4 SMILES

OP(=O)(O)[O-].OP(=O)(O)[O-].OP(=O)(O)[O-].OP(=O)(O)[O-].OP(=O)(O)[O-].[Al+3].[Ca+2]

2.2 Molecular Formula

AlCaH10O20P5

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
552.00 g/mol
Property Name
Hydrogen Bond Donor Count
Property Value
10
Property Name
Hydrogen Bond Acceptor Count
Property Value
20
Property Name
Rotatable Bond Count
Property Value
0
Property Name
Exact Mass
Property Value
551.7894820 g/mol
Property Name
Monoisotopic Mass
Property Value
551.7894820 g/mol
Property Name
Topological Polar Surface Area
Property Value
403 A^2
Property Name
Heavy Atom Count
Property Value
27
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
49.8
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
7
Property Name
Compound Is Canonicalized
Property Value
Yes

5 Information Sources

CONTENTS