CID 53249579

C20H15NNaO7 — CID 53249579

IUPAC—
SMILESN#Cc1ccc(OCC(O)COc2cccc3oc(C(=O)O)cc(=O)c23)cc1.[Na]
InChIInChI=1S/C20H15NO7.Na/c21-9-12-4-6-14(7-5-12)26-10-13(22)11-27-16-2-1-3-17-19(16)15(23)8-18(28-17)20(24)25;/h1-8,13,22H,10-11H2,(H,24,25);
InChIKeyDQXGAYZAEOTJQJ-UHFFFAOYSA-N
MW404.33 g/mol
LogP1.80
Rot. Bonds7

About CID 53249579

CID 53249579 (PubChem CID 53249579) has the molecular formula C20H15NNaO7 and a molecular weight of 404.33 g/mol.

Molecular Properties

Compound NameCID 53249579
PubChem CID53249579
Molecular FormulaC20H15NNaO7
Molecular Weight404.33 g/mol
Exact Mass404.07
IUPAC Name—
SMILESN#Cc1ccc(OCC(O)COc2cccc3oc(C(=O)O)cc(=O)c23)cc1.[Na]
InChIInChI=1S/C20H15NO7.Na/c21-9-12-4-6-14(7-5-12)26-10-13(22)11-27-16-2-1-3-17-19(16)15(23)8-18(28-17)20(24)25;/h1-8,13,22H,10-11H2,(H,24,25);
InChIKeyDQXGAYZAEOTJQJ-UHFFFAOYSA-N
XLogP1.80
TPSA129.99 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.33
LogP ≤ 51.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of CID 53249579?
The IUPAC name of CID 53249579 (CID 53249579) is not available.
What is the SMILES notation for CID 53249579?
The canonical SMILES for CID 53249579 is N#Cc1ccc(OCC(O)COc2cccc3oc(C(=O)O)cc(=O)c23)cc1.[Na].
What is the InChIKey of CID 53249579?
The InChIKey is DQXGAYZAEOTJQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15NO7.Na/c21-9-12-4-6-14(7-5-12)26-10-13(22)11-27-16-2-1-3-17-19(16)15(23)8-18(28-17)20(24)25;/h1-8,13,22H,10-11H2,(H,24,25);.
What are the key properties of CID 53249579?
CID 53249579 has a molecular weight of 404.33 g/mol, XLogP of 1.80, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 53249579 is sourced from PubChem (CID 53249579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).