CID 87700941

C15H22AsN3O3 — CID 87700941

IUPAC—
SMILESCc1nc([As])cc(OC2CCN(C(=O)O)C(C(C)(C)C)C2)n1
InChIInChI=1S/C15H22AsN3O3/c1-9-17-12(16)8-13(18-9)22-10-5-6-19(14(20)21)11(7-10)15(2,3)4/h8,10-11H,5-7H2,1-4H3,(H,20,21)
InChIKeyDZBLORVJTBSYHG-UHFFFAOYSA-N
MW367.28 g/mol
LogP1.51
Rot. Bonds2

About CID 87700941

CID 87700941 (PubChem CID 87700941) has the molecular formula C15H22AsN3O3 and a molecular weight of 367.28 g/mol.

Molecular Properties

Compound NameCID 87700941
PubChem CID87700941
Molecular FormulaC15H22AsN3O3
Molecular Weight367.28 g/mol
Exact Mass367.09
IUPAC Name—
SMILESCc1nc([As])cc(OC2CCN(C(=O)O)C(C(C)(C)C)C2)n1
InChIInChI=1S/C15H22AsN3O3/c1-9-17-12(16)8-13(18-9)22-10-5-6-19(14(20)21)11(7-10)15(2,3)4/h8,10-11H,5-7H2,1-4H3,(H,20,21)
InChIKeyDZBLORVJTBSYHG-UHFFFAOYSA-N
XLogP1.51
TPSA75.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.28
LogP ≤ 51.51
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 87700941?
The IUPAC name of CID 87700941 (CID 87700941) is not available.
What is the SMILES notation for CID 87700941?
The canonical SMILES for CID 87700941 is Cc1nc([As])cc(OC2CCN(C(=O)O)C(C(C)(C)C)C2)n1.
What is the InChIKey of CID 87700941?
The InChIKey is DZBLORVJTBSYHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22AsN3O3/c1-9-17-12(16)8-13(18-9)22-10-5-6-19(14(20)21)11(7-10)15(2,3)4/h8,10-11H,5-7H2,1-4H3,(H,20,21).
What are the key properties of CID 87700941?
CID 87700941 has a molecular weight of 367.28 g/mol, XLogP of 1.51, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 87700941 is sourced from PubChem (CID 87700941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).