CID 87893030

C21H26AsN4O — CID 87893030

IUPAC—
SMILESOC(CCc1ccccc1)C1CCC(C[As]c2ncnc3[nH]ncc23)CC1
InChIInChI=1S/C21H26AsN4O/c27-19(11-8-15-4-2-1-3-5-15)17-9-6-16(7-10-17)12-22-20-18-13-25-26-21(18)24-14-23-20/h1-5,13-14,16-17,19,27H,6-12H2,(H,23,24,25,26)
InChIKeyXGAZJWHMZQNFFT-UHFFFAOYSA-N
MW425.39 g/mol
LogP2.90
Rot. Bonds7

About CID 87893030

CID 87893030 (PubChem CID 87893030) has the molecular formula C21H26AsN4O and a molecular weight of 425.39 g/mol.

Molecular Properties

Compound NameCID 87893030
PubChem CID87893030
Molecular FormulaC21H26AsN4O
Molecular Weight425.39 g/mol
Exact Mass425.13
IUPAC Name—
SMILESOC(CCc1ccccc1)C1CCC(C[As]c2ncnc3[nH]ncc23)CC1
InChIInChI=1S/C21H26AsN4O/c27-19(11-8-15-4-2-1-3-5-15)17-9-6-16(7-10-17)12-22-20-18-13-25-26-21(18)24-14-23-20/h1-5,13-14,16-17,19,27H,6-12H2,(H,23,24,25,26)
InChIKeyXGAZJWHMZQNFFT-UHFFFAOYSA-N
XLogP2.90
TPSA74.69 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.39
LogP ≤ 52.90
H-Bond Donors ≤ 52
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 87893030?
The IUPAC name of CID 87893030 (CID 87893030) is not available.
What is the SMILES notation for CID 87893030?
The canonical SMILES for CID 87893030 is OC(CCc1ccccc1)C1CCC(C[As]c2ncnc3[nH]ncc23)CC1.
What is the InChIKey of CID 87893030?
The InChIKey is XGAZJWHMZQNFFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26AsN4O/c27-19(11-8-15-4-2-1-3-5-15)17-9-6-16(7-10-17)12-22-20-18-13-25-26-21(18)24-14-23-20/h1-5,13-14,16-17,19,27H,6-12H2,(H,23,24,25,26).
What are the key properties of CID 87893030?
CID 87893030 has a molecular weight of 425.39 g/mol, XLogP of 2.90, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 87893030 is sourced from PubChem (CID 87893030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).