CID 174829679

H6BCaMgO4P — CID 174829679

IUPAC—
SMILES[B]OP(=O)(O)O.[Ca+2].[H-].[H-].[H-].[H-].[Mg+2]
InChIInChI=1S/BH2O4P.Ca.Mg.4H/c1-5-6(2,3)4;;;;;;/h(H2,2,3,4);;;;;;/q;2*+2;4*-1
InChIKeyKLLAHYIVNVLVPW-UHFFFAOYSA-N
MW176.21 g/mol
LogP-1.13
Rot. Bonds1

About CID 174829679

CID 174829679 (PubChem CID 174829679) has the molecular formula H6BCaMgO4P and a molecular weight of 176.21 g/mol.

Molecular Properties

Compound NameCID 174829679
PubChem CID174829679
Molecular FormulaH6BCaMgO4P
Molecular Weight176.21 g/mol
Exact Mass175.96
IUPAC Name—
SMILES[B]OP(=O)(O)O.[Ca+2].[H-].[H-].[H-].[H-].[Mg+2]
InChIInChI=1S/BH2O4P.Ca.Mg.4H/c1-5-6(2,3)4;;;;;;/h(H2,2,3,4);;;;;;/q;2*+2;4*-1
InChIKeyKLLAHYIVNVLVPW-UHFFFAOYSA-N
XLogP-1.13
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.21
LogP ≤ 5-1.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

CID 175204732
CID 175204732
CID 174916499
CID 174916499
calcium;magnesium;fluoro dihydrogen phosphate;hydride
CID 174988719
calcium;tetramagnesium;hydride;phosphoric acid
CID 174600677
pentacalcium;hydride;phosphono dihydrogen phosphate
CID 173269234
calcium;hydride;hydroxy dihydrogen phosphate
CID 174606919
calcium;tetrapotassium;hydride;phosphono dihydrogen phosphate
CID 175271302
magnesium;copper;hydride;phosphono dihydrogen phosphate
CID 174923611
trimagnesium;dipotassium;hydride;phosphono dihydrogen phosphate
CID 174478258
calcium;fluoro dihydrogen phosphate;hydride
CID 174626748
undecacalcium;hydride;phosphoric acid
CID 173326872
magnesium;hydride;phosphoric acid
CID 172995395

Frequently Asked Questions

What is the IUPAC name of CID 174829679?
The IUPAC name of CID 174829679 (CID 174829679) is not available.
What is the SMILES notation for CID 174829679?
The canonical SMILES for CID 174829679 is [B]OP(=O)(O)O.[Ca+2].[H-].[H-].[H-].[H-].[Mg+2].
What is the InChIKey of CID 174829679?
The InChIKey is KLLAHYIVNVLVPW-UHFFFAOYSA-N. The full InChI is InChI=1S/BH2O4P.Ca.Mg.4H/c1-5-6(2,3)4;;;;;;/h(H2,2,3,4);;;;;;/q;2*+2;4*-1.
What are the key properties of CID 174829679?
CID 174829679 has a molecular weight of 176.21 g/mol, XLogP of -1.13, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174829679 is sourced from PubChem (CID 174829679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).