CID 174767827

C6H8BCaO2 — CID 174767827

IUPAC—
SMILESO[B]Oc1ccccc1.[Ca+2].[H-].[H-]
InChIInChI=1S/C6H6BO2.Ca.2H/c8-7-9-6-4-2-1-3-5-6;;;/h1-5,8H;;;/q;+2;2*-1
InChIKeyGFLUMHXPPOJKBW-UHFFFAOYSA-N
MW163.02 g/mol
LogP0.44
Rot. Bonds2

About CID 174767827

CID 174767827 (PubChem CID 174767827) has the molecular formula C6H8BCaO2 and a molecular weight of 163.02 g/mol.

Molecular Properties

Compound NameCID 174767827
PubChem CID174767827
Molecular FormulaC6H8BCaO2
Molecular Weight163.02 g/mol
Exact Mass163.02
IUPAC Name—
SMILESO[B]Oc1ccccc1.[Ca+2].[H-].[H-]
InChIInChI=1S/C6H6BO2.Ca.2H/c8-7-9-6-4-2-1-3-5-6;;;/h1-5,8H;;;/q;+2;2*-1
InChIKeyGFLUMHXPPOJKBW-UHFFFAOYSA-N
XLogP0.44
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500163.02
LogP ≤ 50.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 174767827?
The IUPAC name of CID 174767827 (CID 174767827) is not available.
What is the SMILES notation for CID 174767827?
The canonical SMILES for CID 174767827 is O[B]Oc1ccccc1.[Ca+2].[H-].[H-].
What is the InChIKey of CID 174767827?
The InChIKey is GFLUMHXPPOJKBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6BO2.Ca.2H/c8-7-9-6-4-2-1-3-5-6;;;/h1-5,8H;;;/q;+2;2*-1.
What are the key properties of CID 174767827?
CID 174767827 has a molecular weight of 163.02 g/mol, XLogP of 0.44, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174767827 is sourced from PubChem (CID 174767827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).