CID 89221189

C10H8BN3O2S — CID 89221189

IUPAC—
SMILES[B]N(C)c1nccc(-c2ccc(C(=O)O)s2)n1
InChIInChI=1S/C10H8BN3O2S/c1-14(11)10-12-5-4-6(13-10)7-2-3-8(17-7)9(15)16/h2-5H,1H3,(H,15,16)
InChIKeyQQNIARKEBIXQIW-UHFFFAOYSA-N
MW245.07 g/mol
LogP1.42
Rot. Bonds3

About CID 89221189

CID 89221189 (PubChem CID 89221189) has the molecular formula C10H8BN3O2S and a molecular weight of 245.07 g/mol.

Molecular Properties

Compound NameCID 89221189
PubChem CID89221189
Molecular FormulaC10H8BN3O2S
Molecular Weight245.07 g/mol
Exact Mass245.04
IUPAC Name—
SMILES[B]N(C)c1nccc(-c2ccc(C(=O)O)s2)n1
InChIInChI=1S/C10H8BN3O2S/c1-14(11)10-12-5-4-6(13-10)7-2-3-8(17-7)9(15)16/h2-5H,1H3,(H,15,16)
InChIKeyQQNIARKEBIXQIW-UHFFFAOYSA-N
XLogP1.42
TPSA66.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.07
LogP ≤ 51.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 89221189?
The IUPAC name of CID 89221189 (CID 89221189) is not available.
What is the SMILES notation for CID 89221189?
The canonical SMILES for CID 89221189 is [B]N(C)c1nccc(-c2ccc(C(=O)O)s2)n1.
What is the InChIKey of CID 89221189?
The InChIKey is QQNIARKEBIXQIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8BN3O2S/c1-14(11)10-12-5-4-6(13-10)7-2-3-8(17-7)9(15)16/h2-5H,1H3,(H,15,16).
What are the key properties of CID 89221189?
CID 89221189 has a molecular weight of 245.07 g/mol, XLogP of 1.42, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 89221189 is sourced from PubChem (CID 89221189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).