CID 56969500

C14H11N4Se — CID 56969500

IUPAC—
SMILES[Se]c1nc(NCc2ccccc2)c2cccnc2n1
InChIInChI=1S/C14H11N4Se/c19-14-17-12-11(7-4-8-15-12)13(18-14)16-9-10-5-2-1-3-6-10/h1-8H,9H2,(H,15,16,17,18)
InChIKeyRMMCZKWGVLOWEU-UHFFFAOYSA-N
MW314.23 g/mol
LogP1.43
Rot. Bonds3

About CID 56969500

CID 56969500 (PubChem CID 56969500) has the molecular formula C14H11N4Se and a molecular weight of 314.23 g/mol.

Molecular Properties

Compound NameCID 56969500
PubChem CID56969500
Molecular FormulaC14H11N4Se
Molecular Weight314.23 g/mol
Exact Mass315.01
IUPAC Name—
SMILES[Se]c1nc(NCc2ccccc2)c2cccnc2n1
InChIInChI=1S/C14H11N4Se/c19-14-17-12-11(7-4-8-15-12)13(18-14)16-9-10-5-2-1-3-6-10/h1-8H,9H2,(H,15,16,17,18)
InChIKeyRMMCZKWGVLOWEU-UHFFFAOYSA-N
XLogP1.43
TPSA50.70 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.23
LogP ≤ 51.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 56969500?
The IUPAC name of CID 56969500 (CID 56969500) is not available.
What is the SMILES notation for CID 56969500?
The canonical SMILES for CID 56969500 is [Se]c1nc(NCc2ccccc2)c2cccnc2n1.
What is the InChIKey of CID 56969500?
The InChIKey is RMMCZKWGVLOWEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11N4Se/c19-14-17-12-11(7-4-8-15-12)13(18-14)16-9-10-5-2-1-3-6-10/h1-8H,9H2,(H,15,16,17,18).
What are the key properties of CID 56969500?
CID 56969500 has a molecular weight of 314.23 g/mol, XLogP of 1.43, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 56969500 is sourced from PubChem (CID 56969500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).