CID 87167788

C12H20AsN4O — CID 87167788

IUPAC—
SMILESCN[C@H]1CCN(c2ccnc([As]CCCO)n2)C1
InChIInChI=1S/C12H20AsN4O/c1-14-10-4-7-17(9-10)11-3-6-15-12(16-11)13-5-2-8-18/h3,6,10,14,18H,2,4-5,7-9H2,1H3/t10-/m0/s1
InChIKeyBYSRAAFEMXFIFV-JTQLQIEISA-N
MW311.24 g/mol
LogP-0.60
Rot. Bonds6

About CID 87167788

CID 87167788 (PubChem CID 87167788) has the molecular formula C12H20AsN4O and a molecular weight of 311.24 g/mol.

Molecular Properties

Compound NameCID 87167788
PubChem CID87167788
Molecular FormulaC12H20AsN4O
Molecular Weight311.24 g/mol
Exact Mass311.09
IUPAC Name—
SMILESCN[C@H]1CCN(c2ccnc([As]CCCO)n2)C1
InChIInChI=1S/C12H20AsN4O/c1-14-10-4-7-17(9-10)11-3-6-15-12(16-11)13-5-2-8-18/h3,6,10,14,18H,2,4-5,7-9H2,1H3/t10-/m0/s1
InChIKeyBYSRAAFEMXFIFV-JTQLQIEISA-N
XLogP-0.60
TPSA61.28 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.24
LogP ≤ 5-0.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 87167788?
The IUPAC name of CID 87167788 (CID 87167788) is not available.
What is the SMILES notation for CID 87167788?
The canonical SMILES for CID 87167788 is CN[C@H]1CCN(c2ccnc([As]CCCO)n2)C1.
What is the InChIKey of CID 87167788?
The InChIKey is BYSRAAFEMXFIFV-JTQLQIEISA-N. The full InChI is InChI=1S/C12H20AsN4O/c1-14-10-4-7-17(9-10)11-3-6-15-12(16-11)13-5-2-8-18/h3,6,10,14,18H,2,4-5,7-9H2,1H3/t10-/m0/s1.
What are the key properties of CID 87167788?
CID 87167788 has a molecular weight of 311.24 g/mol, XLogP of -0.60, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 87167788 is sourced from PubChem (CID 87167788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).