CID 87555301

C17H12AsN2O4 — CID 87555301

IUPAC—
SMILESCC(=O)[As]c1cc(Oc2ccc3c(C(=O)O)cccc3c2)ncn1
InChIInChI=1S/C17H12AsN2O4/c1-10(21)18-15-8-16(20-9-19-15)24-12-5-6-13-11(7-12)3-2-4-14(13)17(22)23/h2-9H,1H3,(H,22,23)
InChIKeyTYGBXTMZHCZAHS-UHFFFAOYSA-N
MW383.22 g/mol
LogP2.00
Rot. Bonds5

About CID 87555301

CID 87555301 (PubChem CID 87555301) has the molecular formula C17H12AsN2O4 and a molecular weight of 383.22 g/mol.

Molecular Properties

Compound NameCID 87555301
PubChem CID87555301
Molecular FormulaC17H12AsN2O4
Molecular Weight383.22 g/mol
Exact Mass383.00
IUPAC Name—
SMILESCC(=O)[As]c1cc(Oc2ccc3c(C(=O)O)cccc3c2)ncn1
InChIInChI=1S/C17H12AsN2O4/c1-10(21)18-15-8-16(20-9-19-15)24-12-5-6-13-11(7-12)3-2-4-14(13)17(22)23/h2-9H,1H3,(H,22,23)
InChIKeyTYGBXTMZHCZAHS-UHFFFAOYSA-N
XLogP2.00
TPSA89.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.22
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 87555301?
The IUPAC name of CID 87555301 (CID 87555301) is not available.
What is the SMILES notation for CID 87555301?
The canonical SMILES for CID 87555301 is CC(=O)[As]c1cc(Oc2ccc3c(C(=O)O)cccc3c2)ncn1.
What is the InChIKey of CID 87555301?
The InChIKey is TYGBXTMZHCZAHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12AsN2O4/c1-10(21)18-15-8-16(20-9-19-15)24-12-5-6-13-11(7-12)3-2-4-14(13)17(22)23/h2-9H,1H3,(H,22,23).
What are the key properties of CID 87555301?
CID 87555301 has a molecular weight of 383.22 g/mol, XLogP of 2.00, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 87555301 is sourced from PubChem (CID 87555301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).