CID 123977867

C10H7BFNOS — CID 123977867

IUPAC—
SMILES[B]c1ccc(OCc2cncs2)cc1F
InChIInChI=1S/C10H7BFNOS/c11-9-2-1-7(3-10(9)12)14-5-8-4-13-6-15-8/h1-4,6H,5H2
InChIKeyPMUAYLOOBDSNKT-UHFFFAOYSA-N
MW219.05 g/mol
LogP1.65
Rot. Bonds3

About CID 123977867

CID 123977867 (PubChem CID 123977867) has the molecular formula C10H7BFNOS and a molecular weight of 219.05 g/mol.

Molecular Properties

Compound NameCID 123977867
PubChem CID123977867
Molecular FormulaC10H7BFNOS
Molecular Weight219.05 g/mol
Exact Mass219.03
IUPAC Name—
SMILES[B]c1ccc(OCc2cncs2)cc1F
InChIInChI=1S/C10H7BFNOS/c11-9-2-1-7(3-10(9)12)14-5-8-4-13-6-15-8/h1-4,6H,5H2
InChIKeyPMUAYLOOBDSNKT-UHFFFAOYSA-N
XLogP1.65
TPSA22.12 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.05
LogP ≤ 51.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 123977867?
The IUPAC name of CID 123977867 (CID 123977867) is not available.
What is the SMILES notation for CID 123977867?
The canonical SMILES for CID 123977867 is [B]c1ccc(OCc2cncs2)cc1F.
What is the InChIKey of CID 123977867?
The InChIKey is PMUAYLOOBDSNKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7BFNOS/c11-9-2-1-7(3-10(9)12)14-5-8-4-13-6-15-8/h1-4,6H,5H2.
What are the key properties of CID 123977867?
CID 123977867 has a molecular weight of 219.05 g/mol, XLogP of 1.65, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 123977867 is sourced from PubChem (CID 123977867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).