CID 87733354

C13H13AsBrN3O4S — CID 87733354

IUPAC—
SMILESNC(=O)c1[nH]c2ccc(Br)c([As])c2c1S(=O)(=O)N1CCOCC1
InChIInChI=1S/C13H13AsBrN3O4S/c14-10-7(15)1-2-8-9(10)12(11(17-8)13(16)19)23(20,21)18-3-5-22-6-4-18/h1-2,17H,3-6H2,(H2,16,19)
InChIKeyKWSSCKHBVCFYNW-UHFFFAOYSA-N
MW462.16 g/mol
LogP-0.16
Rot. Bonds3

About CID 87733354

CID 87733354 (PubChem CID 87733354) has the molecular formula C13H13AsBrN3O4S and a molecular weight of 462.16 g/mol.

Molecular Properties

Compound NameCID 87733354
PubChem CID87733354
Molecular FormulaC13H13AsBrN3O4S
Molecular Weight462.16 g/mol
Exact Mass460.90
IUPAC Name—
SMILESNC(=O)c1[nH]c2ccc(Br)c([As])c2c1S(=O)(=O)N1CCOCC1
InChIInChI=1S/C13H13AsBrN3O4S/c14-10-7(15)1-2-8-9(10)12(11(17-8)13(16)19)23(20,21)18-3-5-22-6-4-18/h1-2,17H,3-6H2,(H2,16,19)
InChIKeyKWSSCKHBVCFYNW-UHFFFAOYSA-N
XLogP-0.16
TPSA105.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.16
LogP ≤ 5-0.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of CID 87733354?
The IUPAC name of CID 87733354 (CID 87733354) is not available.
What is the SMILES notation for CID 87733354?
The canonical SMILES for CID 87733354 is NC(=O)c1[nH]c2ccc(Br)c([As])c2c1S(=O)(=O)N1CCOCC1.
What is the InChIKey of CID 87733354?
The InChIKey is KWSSCKHBVCFYNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13AsBrN3O4S/c14-10-7(15)1-2-8-9(10)12(11(17-8)13(16)19)23(20,21)18-3-5-22-6-4-18/h1-2,17H,3-6H2,(H2,16,19).
What are the key properties of CID 87733354?
CID 87733354 has a molecular weight of 462.16 g/mol, XLogP of -0.16, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 87733354 is sourced from PubChem (CID 87733354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).