CID 53361959

C9H12NO3Se — CID 53361959

IUPAC—
SMILESC=C(C[Se])C(=O)N1CCCC1C(=O)O
InChIInChI=1S/C9H12NO3Se/c1-6(5-14)8(11)10-4-2-3-7(10)9(12)13/h7H,1-5H2,(H,12,13)
InChIKeyTUEBYUWTZWEBPE-UHFFFAOYSA-N
MW261.16 g/mol
LogP0.20
Rot. Bonds3

About CID 53361959

CID 53361959 (PubChem CID 53361959) has the molecular formula C9H12NO3Se and a molecular weight of 261.16 g/mol.

Molecular Properties

Compound NameCID 53361959
PubChem CID53361959
Molecular FormulaC9H12NO3Se
Molecular Weight261.16 g/mol
Exact Mass262.00
IUPAC Name—
SMILESC=C(C[Se])C(=O)N1CCCC1C(=O)O
InChIInChI=1S/C9H12NO3Se/c1-6(5-14)8(11)10-4-2-3-7(10)9(12)13/h7H,1-5H2,(H,12,13)
InChIKeyTUEBYUWTZWEBPE-UHFFFAOYSA-N
XLogP0.20
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.16
LogP ≤ 50.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze CID 53361959 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 53361959?
The IUPAC name of CID 53361959 (CID 53361959) is not available.
What is the SMILES notation for CID 53361959?
The canonical SMILES for CID 53361959 is C=C(C[Se])C(=O)N1CCCC1C(=O)O.
What is the InChIKey of CID 53361959?
The InChIKey is TUEBYUWTZWEBPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12NO3Se/c1-6(5-14)8(11)10-4-2-3-7(10)9(12)13/h7H,1-5H2,(H,12,13).
What are the key properties of CID 53361959?
CID 53361959 has a molecular weight of 261.16 g/mol, XLogP of 0.20, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 53361959 is sourced from PubChem (CID 53361959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).