calcium bis(5-amino-2-carboxyphenolate)

C14H12CaN2O6 — CID 54684690

IUPACcalcium bis(5-amino-2-carboxyphenolate)
SMILESNc1ccc(C(=O)O)c([O-])c1.Nc1ccc(C(=O)O)c([O-])c1.[Ca+2]
InChIInChI=1S/2C7H7NO3.Ca/c2*8-4-1-2-5(7(10)11)6(9)3-4;/h2*1-3,9H,8H2,(H,10,11);/q;;+2/p-2
InChIKeyXDWVNCOPMIEDJK-UHFFFAOYSA-L
MW344.34 g/mol
LogP-0.30
Rot. Bonds2

About calcium bis(5-amino-2-carboxyphenolate)

calcium bis(5-amino-2-carboxyphenolate) (PubChem CID 54684690) has the molecular formula C14H12CaN2O6 and a molecular weight of 344.34 g/mol. Its IUPAC name is calcium bis(5-amino-2-carboxyphenolate).

Molecular Properties

Compound Namecalcium bis(5-amino-2-carboxyphenolate)
PubChem CID54684690
Molecular FormulaC14H12CaN2O6
Molecular Weight344.34 g/mol
Exact Mass344.03
IUPAC Namecalcium bis(5-amino-2-carboxyphenolate)
SMILESNc1ccc(C(=O)O)c([O-])c1.Nc1ccc(C(=O)O)c([O-])c1.[Ca+2]
InChIInChI=1S/2C7H7NO3.Ca/c2*8-4-1-2-5(7(10)11)6(9)3-4;/h2*1-3,9H,8H2,(H,10,11);/q;;+2/p-2
InChIKeyXDWVNCOPMIEDJK-UHFFFAOYSA-L
XLogP-0.30
TPSA172.76 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.34
LogP ≤ 5-0.30
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of calcium bis(5-amino-2-carboxyphenolate)?
The IUPAC name of calcium bis(5-amino-2-carboxyphenolate) (CID 54684690) is calcium bis(5-amino-2-carboxyphenolate).
What is the SMILES notation for calcium bis(5-amino-2-carboxyphenolate)?
The canonical SMILES for calcium bis(5-amino-2-carboxyphenolate) is Nc1ccc(C(=O)O)c([O-])c1.Nc1ccc(C(=O)O)c([O-])c1.[Ca+2].
What is the InChIKey of calcium bis(5-amino-2-carboxyphenolate)?
The InChIKey is XDWVNCOPMIEDJK-UHFFFAOYSA-L. The full InChI is InChI=1S/2C7H7NO3.Ca/c2*8-4-1-2-5(7(10)11)6(9)3-4;/h2*1-3,9H,8H2,(H,10,11);/q;;+2/p-2.
What are the key properties of calcium bis(5-amino-2-carboxyphenolate)?
calcium bis(5-amino-2-carboxyphenolate) has a molecular weight of 344.34 g/mol, XLogP of -0.30, 2 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for calcium bis(5-amino-2-carboxyphenolate) is sourced from PubChem (CID 54684690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).