CID 174884419

C17H12AsO6 — CID 174884419

IUPAC—
SMILESCOc1cc2c(c3oc(=O)c4c(c13)CCC4=O)[C@@H]1C=CO[C@@H]1O2.[As]
InChIInChI=1S/C17H12O6.As/c1-20-10-6-11-14(8-4-5-21-17(8)22-11)15-13(10)7-2-3-9(18)12(7)16(19)23-15;/h4-6,8,17H,2-3H2,1H3;/t8-,17+;/m0./s1
InChIKeyLPODQCOEVRGBAO-WLKGKYECSA-N
MW387.20 g/mol
LogP1.90
Rot. Bonds1

About CID 174884419

CID 174884419 (PubChem CID 174884419) has the molecular formula C17H12AsO6 and a molecular weight of 387.20 g/mol.

Molecular Properties

Compound NameCID 174884419
PubChem CID174884419
Molecular FormulaC17H12AsO6
Molecular Weight387.20 g/mol
Exact Mass386.98
IUPAC Name—
SMILESCOc1cc2c(c3oc(=O)c4c(c13)CCC4=O)[C@@H]1C=CO[C@@H]1O2.[As]
InChIInChI=1S/C17H12O6.As/c1-20-10-6-11-14(8-4-5-21-17(8)22-11)15-13(10)7-2-3-9(18)12(7)16(19)23-15;/h4-6,8,17H,2-3H2,1H3;/t8-,17+;/m0./s1
InChIKeyLPODQCOEVRGBAO-WLKGKYECSA-N
XLogP1.90
TPSA74.97 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.20
LogP ≤ 51.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 174884419?
The IUPAC name of CID 174884419 (CID 174884419) is not available.
What is the SMILES notation for CID 174884419?
The canonical SMILES for CID 174884419 is COc1cc2c(c3oc(=O)c4c(c13)CCC4=O)[C@@H]1C=CO[C@@H]1O2.[As].
What is the InChIKey of CID 174884419?
The InChIKey is LPODQCOEVRGBAO-WLKGKYECSA-N. The full InChI is InChI=1S/C17H12O6.As/c1-20-10-6-11-14(8-4-5-21-17(8)22-11)15-13(10)7-2-3-9(18)12(7)16(19)23-15;/h4-6,8,17H,2-3H2,1H3;/t8-,17+;/m0./s1.
What are the key properties of CID 174884419?
CID 174884419 has a molecular weight of 387.20 g/mol, XLogP of 1.90, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174884419 is sourced from PubChem (CID 174884419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).