calcium;hydrogen borate;2-hydroxybenzoic acid

C7H7BCaO6 — CID 175224140

IUPACcalcium;hydrogen borate;2-hydroxybenzoic acid
SMILESO=C(O)c1ccccc1O.[Ca+2].[O-]B([O-])O
InChIInChI=1S/C7H6O3.BHO3.Ca/c8-6-4-2-1-3-5(6)7(9)10;2-1(3)4;/h1-4,8H,(H,9,10);2H;/q;-2;+2
InChIKeyBIELVOPLDLZSJC-UHFFFAOYSA-N
MW238.02 g/mol
LogP-2.61
Rot. Bonds1

About calcium;hydrogen borate;2-hydroxybenzoic acid

calcium;hydrogen borate;2-hydroxybenzoic acid (PubChem CID 175224140) has the molecular formula C7H7BCaO6 and a molecular weight of 238.02 g/mol. Its IUPAC name is calcium;hydrogen borate;2-hydroxybenzoic acid.

Molecular Properties

Compound Namecalcium;hydrogen borate;2-hydroxybenzoic acid
PubChem CID175224140
Molecular FormulaC7H7BCaO6
Molecular Weight238.02 g/mol
Exact Mass238.00
IUPAC Namecalcium;hydrogen borate;2-hydroxybenzoic acid
SMILESO=C(O)c1ccccc1O.[Ca+2].[O-]B([O-])O
InChIInChI=1S/C7H6O3.BHO3.Ca/c8-6-4-2-1-3-5(6)7(9)10;2-1(3)4;/h1-4,8H,(H,9,10);2H;/q;-2;+2
InChIKeyBIELVOPLDLZSJC-UHFFFAOYSA-N
XLogP-2.61
TPSA123.88 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.02
LogP ≤ 5-2.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

boric acid;bis(2-hydroxybenzoic acid);zinc
CID 5360530
calcium;2-hydroxybenzoic acid;dichloride
CID 174829097
bis(2-hydroxybenzoic acid);sulfane
CID 172742301
2-hydroxybenzoic acid;silver
CID 87326670
2-hydroxybenzoic acid;hydrobromide
CID 70122828
gadolinium;tris(2-hydroxybenzoic acid)
CID 135122115
CID 87183669
CID 87183669
chromium;2-hydroxybenzoic acid
CID 87079476
2-hydroxybenzoic acid;praseodymium
CID 87786006
2-hydroxybenzoic acid;bis(yttrium)
CID 20697161
sodium;hydrogen carbonate;2-hydroxybenzoic acid
CID 70482826
strontium;hydride;2-hydroxybenzoic acid
CID 172999910

Frequently Asked Questions

What is the IUPAC name of calcium;hydrogen borate;2-hydroxybenzoic acid?
The IUPAC name of calcium;hydrogen borate;2-hydroxybenzoic acid (CID 175224140) is calcium;hydrogen borate;2-hydroxybenzoic acid.
What is the SMILES notation for calcium;hydrogen borate;2-hydroxybenzoic acid?
The canonical SMILES for calcium;hydrogen borate;2-hydroxybenzoic acid is O=C(O)c1ccccc1O.[Ca+2].[O-]B([O-])O.
What is the InChIKey of calcium;hydrogen borate;2-hydroxybenzoic acid?
The InChIKey is BIELVOPLDLZSJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6O3.BHO3.Ca/c8-6-4-2-1-3-5(6)7(9)10;2-1(3)4;/h1-4,8H,(H,9,10);2H;/q;-2;+2.
What are the key properties of calcium;hydrogen borate;2-hydroxybenzoic acid?
calcium;hydrogen borate;2-hydroxybenzoic acid has a molecular weight of 238.02 g/mol, XLogP of -2.61, 1 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for calcium;hydrogen borate;2-hydroxybenzoic acid is sourced from PubChem (CID 175224140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).