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CID 12049161

PubChem CID
12049161
Structure
CID 12049161_small.png
Molecular Formula
Status
Non-live
Molecular Weight
101.09 g/mol
Dates
  • Create:
    2007-02-07

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 12049161.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

calcium;hydrogen carbonate

2.1.2 InChI

InChI=1S/CH2O3.Ca/c2-1(3)4;/h(H2,2,3,4);/q;+2/p-1

2.1.3 InChIKey

VTYYLEPIZMXCLO-UHFFFAOYSA-M

2.1.4 SMILES

C(=O)(O)[O-].[Ca+2]

2.2 Molecular Formula

CHCaO3+

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
101.09 g/mol
Property Name
Hydrogen Bond Donor Count
Property Value
1
Property Name
Hydrogen Bond Acceptor Count
Property Value
3
Property Name
Rotatable Bond Count
Property Value
0
Property Name
Exact Mass
Property Value
100.9551597 g/mol
Property Name
Monoisotopic Mass
Property Value
100.9551597 g/mol
Property Name
Topological Polar Surface Area
Property Value
60.4 A^2
Property Name
Heavy Atom Count
Property Value
5
Property Name
Formal Charge
Property Value
1
Property Name
Complexity
Property Value
24.8
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
2
Property Name
Compound Is Canonicalized
Property Value
Yes

5 Information Sources

  1. PubChem
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