dicalcium;boric acid;dihydrogen borate;borate

H5B3Ca2O9 — CID 157353710

IUPACdicalcium;boric acid;dihydrogen borate;borate
SMILESOB(O)O.[Ca+2].[Ca+2].[O-]B(O)O.[O-]B([O-])[O-]
InChIInChI=1S/BH3O3.BH2O3.BO3.2Ca/c3*2-1(3)4;;/h2-4H;2-3H;;;/q;-1;-3;2*+2
InChIKeyQCJPVVPLZCJQTR-UHFFFAOYSA-N
MW261.62 g/mol
LogP-9.44
Rot. Bonds

About dicalcium;boric acid;dihydrogen borate;borate

dicalcium;boric acid;dihydrogen borate;borate (PubChem CID 157353710) has the molecular formula H5B3Ca2O9 and a molecular weight of 261.62 g/mol. Its IUPAC name is dicalcium;boric acid;dihydrogen borate;borate.

Molecular Properties

Compound Namedicalcium;boric acid;dihydrogen borate;borate
PubChem CID157353710
Molecular FormulaH5B3Ca2O9
Molecular Weight261.62 g/mol
Exact Mass261.95
IUPAC Namedicalcium;boric acid;dihydrogen borate;borate
SMILESOB(O)O.[Ca+2].[Ca+2].[O-]B(O)O.[O-]B([O-])[O-]
InChIInChI=1S/BH3O3.BH2O3.BO3.2Ca/c3*2-1(3)4;;/h2-4H;2-3H;;;/q;-1;-3;2*+2
InChIKeyQCJPVVPLZCJQTR-UHFFFAOYSA-N
XLogP-9.44
TPSA193.39 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.62
LogP ≤ 5-9.44
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

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;boric acid;dihydrogen borate;borate?
The IUPAC name of dicalcium;boric acid;dihydrogen borate;borate (CID 157353710) is dicalcium;boric acid;dihydrogen borate;borate.
What is the SMILES notation for dicalcium;boric acid;dihydrogen borate;borate?
The canonical SMILES for dicalcium;boric acid;dihydrogen borate;borate is OB(O)O.[Ca+2].[Ca+2].[O-]B(O)O.[O-]B([O-])[O-].
What is the InChIKey of dicalcium;boric acid;dihydrogen borate;borate?
The InChIKey is QCJPVVPLZCJQTR-UHFFFAOYSA-N. The full InChI is InChI=1S/BH3O3.BH2O3.BO3.2Ca/c3*2-1(3)4;;/h2-4H;2-3H;;;/q;-1;-3;2*+2.
What are the key properties of dicalcium;boric acid;dihydrogen borate;borate?
dicalcium;boric acid;dihydrogen borate;borate has a molecular weight of 261.62 g/mol, XLogP of -9.44, 0 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for dicalcium;boric acid;dihydrogen borate;borate is sourced from PubChem (CID 157353710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).