CID 173212311

C12H18Cl2O3SiTi — CID 173212311

IUPAC—
SMILESCl.Cl.O=[Ti+2].OCCO.[CH3-].[Si].c1ccc2[cH-]ccc2c1
InChIInChI=1S/C9H7.C2H6O2.CH3.2ClH.O.Si.Ti/c1-2-5-9-7-3-6-8(9)4-1;3-1-2-4;;;;;;/h1-7H;3-4H,1-2H2;1H3;2*1H;;;/q-1;;-1;;;;;+2
InChIKeySINANMZQKBNGIP-UHFFFAOYSA-N
MW357.13 g/mol
LogP2.32
Rot. Bonds1

About CID 173212311

CID 173212311 (PubChem CID 173212311) has the molecular formula C12H18Cl2O3SiTi and a molecular weight of 357.13 g/mol.

Molecular Properties

Compound NameCID 173212311
PubChem CID173212311
Molecular FormulaC12H18Cl2O3SiTi
Molecular Weight357.13 g/mol
Exact Mass355.99
IUPAC Name—
SMILESCl.Cl.O=[Ti+2].OCCO.[CH3-].[Si].c1ccc2[cH-]ccc2c1
InChIInChI=1S/C9H7.C2H6O2.CH3.2ClH.O.Si.Ti/c1-2-5-9-7-3-6-8(9)4-1;3-1-2-4;;;;;;/h1-7H;3-4H,1-2H2;1H3;2*1H;;;/q-1;;-1;;;;;+2
InChIKeySINANMZQKBNGIP-UHFFFAOYSA-N
XLogP2.32
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.13
LogP ≤ 52.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze CID 173212311 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 CID 173212311?
The IUPAC name of CID 173212311 (CID 173212311) is not available.
What is the SMILES notation for CID 173212311?
The canonical SMILES for CID 173212311 is Cl.Cl.O=[Ti+2].OCCO.[CH3-].[Si].c1ccc2[cH-]ccc2c1.
What is the InChIKey of CID 173212311?
The InChIKey is SINANMZQKBNGIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7.C2H6O2.CH3.2ClH.O.Si.Ti/c1-2-5-9-7-3-6-8(9)4-1;3-1-2-4;;;;;;/h1-7H;3-4H,1-2H2;1H3;2*1H;;;/q-1;;-1;;;;;+2.
What are the key properties of CID 173212311?
CID 173212311 has a molecular weight of 357.13 g/mol, XLogP of 2.32, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 173212311 is sourced from PubChem (CID 173212311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).