CID 172758892

C4H4NaO4Ti — CID 172758892

IUPAC—
SMILESO=C(O)/C=C\C(=O)O.[Na].[Ti]
InChIInChI=1S/C4H4O4.Na.Ti/c5-3(6)1-2-4(7)8;;/h1-2H,(H,5,6)(H,7,8);;/b2-1-;;
InChIKeyLKHFZBYKLKTDQB-UAIGNFCESA-N
MW186.93 g/mol
LogP-0.67
Rot. Bonds2

About CID 172758892

CID 172758892 (PubChem CID 172758892) has the molecular formula C4H4NaO4Ti and a molecular weight of 186.93 g/mol.

Molecular Properties

Compound NameCID 172758892
PubChem CID172758892
Molecular FormulaC4H4NaO4Ti
Molecular Weight186.93 g/mol
Exact Mass186.95
IUPAC Name—
SMILESO=C(O)/C=C\C(=O)O.[Na].[Ti]
InChIInChI=1S/C4H4O4.Na.Ti/c5-3(6)1-2-4(7)8;;/h1-2H,(H,5,6)(H,7,8);;/b2-1-;;
InChIKeyLKHFZBYKLKTDQB-UAIGNFCESA-N
XLogP-0.67
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.93
LogP ≤ 5-0.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of CID 172758892?
The IUPAC name of CID 172758892 (CID 172758892) is not available.
What is the SMILES notation for CID 172758892?
The canonical SMILES for CID 172758892 is O=C(O)/C=C\C(=O)O.[Na].[Ti].
What is the InChIKey of CID 172758892?
The InChIKey is LKHFZBYKLKTDQB-UAIGNFCESA-N. The full InChI is InChI=1S/C4H4O4.Na.Ti/c5-3(6)1-2-4(7)8;;/h1-2H,(H,5,6)(H,7,8);;/b2-1-;;.
What are the key properties of CID 172758892?
CID 172758892 has a molecular weight of 186.93 g/mol, XLogP of -0.67, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 172758892 is sourced from PubChem (CID 172758892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).