calcium;dicarboxyoxyborinic acid;hydride

C2H5BCaO7 — CID 175129148

IUPACcalcium;dicarboxyoxyborinic acid;hydride
SMILESO=C(O)OB(O)OC(=O)O.[Ca+2].[H-].[H-]
InChIInChI=1S/C2H3BO7.Ca.2H/c4-1(5)9-3(8)10-2(6)7;;;/h8H,(H,4,5)(H,6,7);;;/q;+2;2*-1
InChIKeyIFQJAODYGGGKIS-UHFFFAOYSA-N
MW191.94 g/mol
LogP-0.80
Rot. Bonds2

About calcium;dicarboxyoxyborinic acid;hydride

calcium;dicarboxyoxyborinic acid;hydride (PubChem CID 175129148) has the molecular formula C2H5BCaO7 and a molecular weight of 191.94 g/mol. Its IUPAC name is calcium;dicarboxyoxyborinic acid;hydride.

Molecular Properties

Compound Namecalcium;dicarboxyoxyborinic acid;hydride
PubChem CID175129148
Molecular FormulaC2H5BCaO7
Molecular Weight191.94 g/mol
Exact Mass191.98
IUPAC Namecalcium;dicarboxyoxyborinic acid;hydride
SMILESO=C(O)OB(O)OC(=O)O.[Ca+2].[H-].[H-]
InChIInChI=1S/C2H3BO7.Ca.2H/c4-1(5)9-3(8)10-2(6)7;;;/h8H,(H,4,5)(H,6,7);;;/q;+2;2*-1
InChIKeyIFQJAODYGGGKIS-UHFFFAOYSA-N
XLogP-0.80
TPSA113.29 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.94
LogP ≤ 5-0.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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 calcium;dicarboxyoxyborinic acid;hydride?
The IUPAC name of calcium;dicarboxyoxyborinic acid;hydride (CID 175129148) is calcium;dicarboxyoxyborinic acid;hydride.
What is the SMILES notation for calcium;dicarboxyoxyborinic acid;hydride?
The canonical SMILES for calcium;dicarboxyoxyborinic acid;hydride is O=C(O)OB(O)OC(=O)O.[Ca+2].[H-].[H-].
What is the InChIKey of calcium;dicarboxyoxyborinic acid;hydride?
The InChIKey is IFQJAODYGGGKIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C2H3BO7.Ca.2H/c4-1(5)9-3(8)10-2(6)7;;;/h8H,(H,4,5)(H,6,7);;;/q;+2;2*-1.
What are the key properties of calcium;dicarboxyoxyborinic acid;hydride?
calcium;dicarboxyoxyborinic acid;hydride has a molecular weight of 191.94 g/mol, XLogP of -0.80, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for calcium;dicarboxyoxyborinic acid;hydride is sourced from PubChem (CID 175129148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).