CID 90399018

C7H4BNS — CID 90399018

IUPAC—
SMILES[B]c1cc2ccncc2s1
InChIInChI=1S/C7H4BNS/c8-7-3-5-1-2-9-4-6(5)10-7/h1-4H
InChIKeyMFIXRKZASUPJEC-UHFFFAOYSA-N
MW144.99 g/mol
LogP1.09
Rot. Bonds

About CID 90399018

CID 90399018 (PubChem CID 90399018) has the molecular formula C7H4BNS and a molecular weight of 144.99 g/mol.

Molecular Properties

Compound NameCID 90399018
PubChem CID90399018
Molecular FormulaC7H4BNS
Molecular Weight144.99 g/mol
Exact Mass145.02
IUPAC Name—
SMILES[B]c1cc2ccncc2s1
InChIInChI=1S/C7H4BNS/c8-7-3-5-1-2-9-4-6(5)10-7/h1-4H
InChIKeyMFIXRKZASUPJEC-UHFFFAOYSA-N
XLogP1.09
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500144.99
LogP ≤ 51.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 90399018?
The IUPAC name of CID 90399018 (CID 90399018) is not available.
What is the SMILES notation for CID 90399018?
The canonical SMILES for CID 90399018 is [B]c1cc2ccncc2s1.
What is the InChIKey of CID 90399018?
The InChIKey is MFIXRKZASUPJEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H4BNS/c8-7-3-5-1-2-9-4-6(5)10-7/h1-4H.
What are the key properties of CID 90399018?
CID 90399018 has a molecular weight of 144.99 g/mol, XLogP of 1.09, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 90399018 is sourced from PubChem (CID 90399018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).