Xonotlite (Ca(SiO3).xH2O)

H4CaO4Si — CID 6335841

IUPAC—
SMILESO.O=[Si](O)O.[Ca]
InChIInChI=1S/Ca.H2O3Si.H2O/c;1-4(2)3;/h;1-2H;1H2
InChIKeyUGGQKDBXXFIWJD-UHFFFAOYSA-N
MW136.19 g/mol
LogP-2.82
Rot. Bonds

About Xonotlite (Ca(SiO3).xH2O)

Xonotlite (Ca(SiO3).xH2O) (PubChem CID 6335841) has the molecular formula H4CaO4Si and a molecular weight of 136.19 g/mol.

Molecular Properties

Compound NameXonotlite (Ca(SiO3).xH2O)
PubChem CID6335841
Molecular FormulaH4CaO4Si
Molecular Weight136.19 g/mol
Exact Mass135.95
IUPAC Name—
SMILESO.O=[Si](O)O.[Ca]
InChIInChI=1S/Ca.H2O3Si.H2O/c;1-4(2)3;/h;1-2H;1H2
InChIKeyUGGQKDBXXFIWJD-UHFFFAOYSA-N
XLogP-2.82
TPSA89.03 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms6
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500136.19
LogP ≤ 5-2.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze Xonotlite (Ca(SiO3).xH2O) with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of Xonotlite (Ca(SiO3).xH2O)?
The IUPAC name of Xonotlite (Ca(SiO3).xH2O) (CID 6335841) is not available.
What is the SMILES notation for Xonotlite (Ca(SiO3).xH2O)?
The canonical SMILES for Xonotlite (Ca(SiO3).xH2O) is O.O=[Si](O)O.[Ca].
What is the InChIKey of Xonotlite (Ca(SiO3).xH2O)?
The InChIKey is UGGQKDBXXFIWJD-UHFFFAOYSA-N. The full InChI is InChI=1S/Ca.H2O3Si.H2O/c;1-4(2)3;/h;1-2H;1H2.
What are the key properties of Xonotlite (Ca(SiO3).xH2O)?
Xonotlite (Ca(SiO3).xH2O) has a molecular weight of 136.19 g/mol, XLogP of -2.82, 0 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for Xonotlite (Ca(SiO3).xH2O) is sourced from PubChem (CID 6335841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).