CID 139063083

C14H18N4O2Se2 — CID 139063083

IUPAC—
SMILESCCCc1cc(=O)[nH]c([Se])n1.CCCc1cc(=O)[nH]c([Se])n1
InChIInChI=1S/2C7H9N2OSe/c2*1-2-3-5-4-6(10)9-7(11)8-5/h2*4H,2-3H2,1H3,(H,8,9,10)
InChIKeyXYEGNIANBLGQHA-UHFFFAOYSA-N
MW432.24 g/mol
LogP-0.97
Rot. Bonds4

About CID 139063083

CID 139063083 (PubChem CID 139063083) has the molecular formula C14H18N4O2Se2 and a molecular weight of 432.24 g/mol.

Molecular Properties

Compound NameCID 139063083
PubChem CID139063083
Molecular FormulaC14H18N4O2Se2
Molecular Weight432.24 g/mol
Exact Mass433.98
IUPAC Name—
SMILESCCCc1cc(=O)[nH]c([Se])n1.CCCc1cc(=O)[nH]c([Se])n1
InChIInChI=1S/2C7H9N2OSe/c2*1-2-3-5-4-6(10)9-7(11)8-5/h2*4H,2-3H2,1H3,(H,8,9,10)
InChIKeyXYEGNIANBLGQHA-UHFFFAOYSA-N
XLogP-0.97
TPSA91.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.24
LogP ≤ 5-0.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze CID 139063083 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 139063083?
The IUPAC name of CID 139063083 (CID 139063083) is not available.
What is the SMILES notation for CID 139063083?
The canonical SMILES for CID 139063083 is CCCc1cc(=O)[nH]c([Se])n1.CCCc1cc(=O)[nH]c([Se])n1.
What is the InChIKey of CID 139063083?
The InChIKey is XYEGNIANBLGQHA-UHFFFAOYSA-N. The full InChI is InChI=1S/2C7H9N2OSe/c2*1-2-3-5-4-6(10)9-7(11)8-5/h2*4H,2-3H2,1H3,(H,8,9,10).
What are the key properties of CID 139063083?
CID 139063083 has a molecular weight of 432.24 g/mol, XLogP of -0.97, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 139063083 is sourced from PubChem (CID 139063083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).