dicalcium;hydrogen arsorate;carbonate

CHAsCa2O7 — CID 174953049

IUPACdicalcium;hydrogen arsorate;carbonate
SMILESO=C([O-])[O-].O=[As]([O-])([O-])O.[Ca+2].[Ca+2]
InChIInChI=1S/CH2O3.AsH3O4.2Ca/c2-1(3)4;2-1(3,4)5;;/h(H2,2,3,4);(H3,2,3,4,5);;/q;;2*+2/p-4
InChIKeyTVQRYOZPDMTXIA-UHFFFAOYSA-J
MW280.09 g/mol
LogP-6.64
Rot. Bonds

About dicalcium;hydrogen arsorate;carbonate

dicalcium;hydrogen arsorate;carbonate (PubChem CID 174953049) has the molecular formula CHAsCa2O7 and a molecular weight of 280.09 g/mol. Its IUPAC name is dicalcium;hydrogen arsorate;carbonate.

Molecular Properties

Compound Namedicalcium;hydrogen arsorate;carbonate
PubChem CID174953049
Molecular FormulaCHAsCa2O7
Molecular Weight280.09 g/mol
Exact Mass279.82
IUPAC Namedicalcium;hydrogen arsorate;carbonate
SMILESO=C([O-])[O-].O=[As]([O-])([O-])O.[Ca+2].[Ca+2]
InChIInChI=1S/CH2O3.AsH3O4.2Ca/c2-1(3)4;2-1(3,4)5;;/h(H2,2,3,4);(H3,2,3,4,5);;/q;;2*+2/p-4
InChIKeyTVQRYOZPDMTXIA-UHFFFAOYSA-J
XLogP-6.64
TPSA146.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.09
LogP ≤ 5-6.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of dicalcium;hydrogen arsorate;carbonate?
The IUPAC name of dicalcium;hydrogen arsorate;carbonate (CID 174953049) is dicalcium;hydrogen arsorate;carbonate.
What is the SMILES notation for dicalcium;hydrogen arsorate;carbonate?
The canonical SMILES for dicalcium;hydrogen arsorate;carbonate is O=C([O-])[O-].O=[As]([O-])([O-])O.[Ca+2].[Ca+2].
What is the InChIKey of dicalcium;hydrogen arsorate;carbonate?
The InChIKey is TVQRYOZPDMTXIA-UHFFFAOYSA-J. The full InChI is InChI=1S/CH2O3.AsH3O4.2Ca/c2-1(3)4;2-1(3,4)5;;/h(H2,2,3,4);(H3,2,3,4,5);;/q;;2*+2/p-4.
What are the key properties of dicalcium;hydrogen arsorate;carbonate?
dicalcium;hydrogen arsorate;carbonate has a molecular weight of 280.09 g/mol, XLogP of -6.64, 0 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dicalcium;hydrogen arsorate;carbonate is sourced from PubChem (CID 174953049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).