CID 136961639

C18H14N3O3Se — CID 136961639

IUPAC—
SMILESOc1cc(O)c(/C=N/N/C([Se])=N/c2cccc3ccccc23)cc1O
InChIInChI=1S/C18H14N3O3Se/c22-15-9-17(24)16(23)8-12(15)10-19-21-18(25)20-14-7-3-5-11-4-1-2-6-13(11)14/h1-10,22-24H,(H,20,21)/b19-10+
InChIKeyUKYRRALOTJDSTG-VXLYETTFSA-N
MW399.29 g/mol
LogP2.74
Rot. Bonds3

About CID 136961639

CID 136961639 (PubChem CID 136961639) has the molecular formula C18H14N3O3Se and a molecular weight of 399.29 g/mol.

Molecular Properties

Compound NameCID 136961639
PubChem CID136961639
Molecular FormulaC18H14N3O3Se
Molecular Weight399.29 g/mol
Exact Mass400.02
IUPAC Name—
SMILESOc1cc(O)c(/C=N/N/C([Se])=N/c2cccc3ccccc23)cc1O
InChIInChI=1S/C18H14N3O3Se/c22-15-9-17(24)16(23)8-12(15)10-19-21-18(25)20-14-7-3-5-11-4-1-2-6-13(11)14/h1-10,22-24H,(H,20,21)/b19-10+
InChIKeyUKYRRALOTJDSTG-VXLYETTFSA-N
XLogP2.74
TPSA97.44 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.29
LogP ≤ 52.74
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 136961639?
The IUPAC name of CID 136961639 (CID 136961639) is not available.
What is the SMILES notation for CID 136961639?
The canonical SMILES for CID 136961639 is Oc1cc(O)c(/C=N/N/C([Se])=N/c2cccc3ccccc23)cc1O.
What is the InChIKey of CID 136961639?
The InChIKey is UKYRRALOTJDSTG-VXLYETTFSA-N. The full InChI is InChI=1S/C18H14N3O3Se/c22-15-9-17(24)16(23)8-12(15)10-19-21-18(25)20-14-7-3-5-11-4-1-2-6-13(11)14/h1-10,22-24H,(H,20,21)/b19-10+.
What are the key properties of CID 136961639?
CID 136961639 has a molecular weight of 399.29 g/mol, XLogP of 2.74, 3 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 136961639 is sourced from PubChem (CID 136961639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).