CID 174744500

C12H9BNOS — CID 174744500

IUPAC—
SMILESO[B]c1ccc2c(c1)Sc1ccccc1N2
InChIInChI=1S/C12H9BNOS/c15-13-8-5-6-10-12(7-8)16-11-4-2-1-3-9(11)14-10/h1-7,14-15H
InChIKeyDGSQAZRSMHCAAS-UHFFFAOYSA-N
MW226.09 g/mol
LogP2.13
Rot. Bonds1

About CID 174744500

CID 174744500 (PubChem CID 174744500) has the molecular formula C12H9BNOS and a molecular weight of 226.09 g/mol.

Molecular Properties

Compound NameCID 174744500
PubChem CID174744500
Molecular FormulaC12H9BNOS
Molecular Weight226.09 g/mol
Exact Mass226.05
IUPAC Name—
SMILESO[B]c1ccc2c(c1)Sc1ccccc1N2
InChIInChI=1S/C12H9BNOS/c15-13-8-5-6-10-12(7-8)16-11-4-2-1-3-9(11)14-10/h1-7,14-15H
InChIKeyDGSQAZRSMHCAAS-UHFFFAOYSA-N
XLogP2.13
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.09
LogP ≤ 52.13
H-Bond Donors ≤ 52
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 174744500?
The IUPAC name of CID 174744500 (CID 174744500) is not available.
What is the SMILES notation for CID 174744500?
The canonical SMILES for CID 174744500 is O[B]c1ccc2c(c1)Sc1ccccc1N2.
What is the InChIKey of CID 174744500?
The InChIKey is DGSQAZRSMHCAAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9BNOS/c15-13-8-5-6-10-12(7-8)16-11-4-2-1-3-9(11)14-10/h1-7,14-15H.
What are the key properties of CID 174744500?
CID 174744500 has a molecular weight of 226.09 g/mol, XLogP of 2.13, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174744500 is sourced from PubChem (CID 174744500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).