CID 90466530

C13H15N2NaO2Se — CID 90466530

IUPAC—
SMILESCCOc1cc2nc(C)nc([Se])c2cc1OCC.[Na]
InChIInChI=1S/C13H15N2O2Se.Na/c1-4-16-11-6-9-10(7-12(11)17-5-2)14-8(3)15-13(9)18;/h6-7H,4-5H2,1-3H3;
InChIKeyGNTIKIZOVOJTCD-UHFFFAOYSA-N
MW333.23 g/mol
LogP1.15
Rot. Bonds4

About CID 90466530

CID 90466530 (PubChem CID 90466530) has the molecular formula C13H15N2NaO2Se and a molecular weight of 333.23 g/mol.

Molecular Properties

Compound NameCID 90466530
PubChem CID90466530
Molecular FormulaC13H15N2NaO2Se
Molecular Weight333.23 g/mol
Exact Mass334.02
IUPAC Name—
SMILESCCOc1cc2nc(C)nc([Se])c2cc1OCC.[Na]
InChIInChI=1S/C13H15N2O2Se.Na/c1-4-16-11-6-9-10(7-12(11)17-5-2)14-8(3)15-13(9)18;/h6-7H,4-5H2,1-3H3;
InChIKeyGNTIKIZOVOJTCD-UHFFFAOYSA-N
XLogP1.15
TPSA44.24 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.23
LogP ≤ 51.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze CID 90466530 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 90466530?
The IUPAC name of CID 90466530 (CID 90466530) is not available.
What is the SMILES notation for CID 90466530?
The canonical SMILES for CID 90466530 is CCOc1cc2nc(C)nc([Se])c2cc1OCC.[Na].
What is the InChIKey of CID 90466530?
The InChIKey is GNTIKIZOVOJTCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N2O2Se.Na/c1-4-16-11-6-9-10(7-12(11)17-5-2)14-8(3)15-13(9)18;/h6-7H,4-5H2,1-3H3;.
What are the key properties of CID 90466530?
CID 90466530 has a molecular weight of 333.23 g/mol, XLogP of 1.15, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 90466530 is sourced from PubChem (CID 90466530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).