CID 89107645

C20H16BNO3S — CID 89107645

IUPAC—
SMILES[B]c1ccc(Oc2cccc(CC(=O)O)c2)c(CSc2ccccn2)c1
InChIInChI=1S/C20H16BNO3S/c21-16-7-8-18(15(12-16)13-26-19-6-1-2-9-22-19)25-17-5-3-4-14(10-17)11-20(23)24/h1-10,12H,11,13H2,(H,23,24)
InChIKeyYLFNJTANGJTEQK-UHFFFAOYSA-N
MW361.23 g/mol
LogP3.59
Rot. Bonds7

About CID 89107645

CID 89107645 (PubChem CID 89107645) has the molecular formula C20H16BNO3S and a molecular weight of 361.23 g/mol.

Molecular Properties

Compound NameCID 89107645
PubChem CID89107645
Molecular FormulaC20H16BNO3S
Molecular Weight361.23 g/mol
Exact Mass361.09
IUPAC Name—
SMILES[B]c1ccc(Oc2cccc(CC(=O)O)c2)c(CSc2ccccn2)c1
InChIInChI=1S/C20H16BNO3S/c21-16-7-8-18(15(12-16)13-26-19-6-1-2-9-22-19)25-17-5-3-4-14(10-17)11-20(23)24/h1-10,12H,11,13H2,(H,23,24)
InChIKeyYLFNJTANGJTEQK-UHFFFAOYSA-N
XLogP3.59
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.23
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 89107645?
The IUPAC name of CID 89107645 (CID 89107645) is not available.
What is the SMILES notation for CID 89107645?
The canonical SMILES for CID 89107645 is [B]c1ccc(Oc2cccc(CC(=O)O)c2)c(CSc2ccccn2)c1.
What is the InChIKey of CID 89107645?
The InChIKey is YLFNJTANGJTEQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16BNO3S/c21-16-7-8-18(15(12-16)13-26-19-6-1-2-9-22-19)25-17-5-3-4-14(10-17)11-20(23)24/h1-10,12H,11,13H2,(H,23,24).
What are the key properties of CID 89107645?
CID 89107645 has a molecular weight of 361.23 g/mol, XLogP of 3.59, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 89107645 is sourced from PubChem (CID 89107645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).