calcium;hydride;2-hydroxybenzene-1,3,5-tricarboxylic acid

C9H8CaO7 — CID 174724690

IUPACcalcium;hydride;2-hydroxybenzene-1,3,5-tricarboxylic acid
SMILESO=C(O)c1cc(C(=O)O)c(O)c(C(=O)O)c1.[Ca+2].[H-].[H-]
InChIInChI=1S/C9H6O7.Ca.2H/c10-6-4(8(13)14)1-3(7(11)12)2-5(6)9(15)16;;;/h1-2,10H,(H,11,12)(H,13,14)(H,15,16);;;/q;+2;2*-1
InChIKeyCQKRYKCTIIQBIK-UHFFFAOYSA-N
MW268.23 g/mol
LogP0.33
Rot. Bonds3

About calcium;hydride;2-hydroxybenzene-1,3,5-tricarboxylic acid

calcium;hydride;2-hydroxybenzene-1,3,5-tricarboxylic acid (PubChem CID 174724690) has the molecular formula C9H8CaO7 and a molecular weight of 268.23 g/mol. Its IUPAC name is calcium;hydride;2-hydroxybenzene-1,3,5-tricarboxylic acid.

Molecular Properties

Compound Namecalcium;hydride;2-hydroxybenzene-1,3,5-tricarboxylic acid
PubChem CID174724690
Molecular FormulaC9H8CaO7
Molecular Weight268.23 g/mol
Exact Mass267.99
IUPAC Namecalcium;hydride;2-hydroxybenzene-1,3,5-tricarboxylic acid
SMILESO=C(O)c1cc(C(=O)O)c(O)c(C(=O)O)c1.[Ca+2].[H-].[H-]
InChIInChI=1S/C9H6O7.Ca.2H/c10-6-4(8(13)14)1-3(7(11)12)2-5(6)9(15)16;;;/h1-2,10H,(H,11,12)(H,13,14)(H,15,16);;;/q;+2;2*-1
InChIKeyCQKRYKCTIIQBIK-UHFFFAOYSA-N
XLogP0.33
TPSA132.13 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.23
LogP ≤ 50.33
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

5-tert-butyl-4-hydroxybenzene-1,3-dicarboxylic acid
CID 71441710
strontium;hydride;3,4,5-trihydroxybenzoic acid
CID 173029021
magnesium;hydride;3,4,5-trihydroxybenzoic acid
CID 173071823
2-chlorobenzene-1,3,5-tricarboxylic acid
CID 70547954
barium(2+);benzene-1,3,5-tricarboxylic acid;hydride
CID 174613622
1-(3-acetyl-4-hydroxyphenyl)ethanone;1-(3,5-diacetyl-4-hydroxyphenyl)ethanone;2-hydroxybenzene-1,3,5-tricarboxylic acid
CID 162156813
3,4,5-trihydroxybenzoic acid
CID 370
strontium;hydride;lanthanum;3,4,5-trihydroxybenzoic acid
CID 173027938
5-(3-carboxy-5-chlorobenzoyl)-3-chloro-2-hydroxybenzoic acid
CID 143422520
5-[(3-carboxy-2,5-dihydroxybenzoyl)amino]benzene-1,3-dicarboxylic acid
CID 156760724
silane;3,4,5-trihydroxybenzoic acid
CID 174840630
benzene-1,3,5-tricarboxylic acid;3,4,5-trihydroxybenzoic acid
CID 174934845

Frequently Asked Questions

What is the IUPAC name of calcium;hydride;2-hydroxybenzene-1,3,5-tricarboxylic acid?
The IUPAC name of calcium;hydride;2-hydroxybenzene-1,3,5-tricarboxylic acid (CID 174724690) is calcium;hydride;2-hydroxybenzene-1,3,5-tricarboxylic acid.
What is the SMILES notation for calcium;hydride;2-hydroxybenzene-1,3,5-tricarboxylic acid?
The canonical SMILES for calcium;hydride;2-hydroxybenzene-1,3,5-tricarboxylic acid is O=C(O)c1cc(C(=O)O)c(O)c(C(=O)O)c1.[Ca+2].[H-].[H-].
What is the InChIKey of calcium;hydride;2-hydroxybenzene-1,3,5-tricarboxylic acid?
The InChIKey is CQKRYKCTIIQBIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6O7.Ca.2H/c10-6-4(8(13)14)1-3(7(11)12)2-5(6)9(15)16;;;/h1-2,10H,(H,11,12)(H,13,14)(H,15,16);;;/q;+2;2*-1.
What are the key properties of calcium;hydride;2-hydroxybenzene-1,3,5-tricarboxylic acid?
calcium;hydride;2-hydroxybenzene-1,3,5-tricarboxylic acid has a molecular weight of 268.23 g/mol, XLogP of 0.33, 3 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for calcium;hydride;2-hydroxybenzene-1,3,5-tricarboxylic acid is sourced from PubChem (CID 174724690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).