CID 159629695

C10H12NaO6 — CID 159629695

IUPAC—
SMILESO=C(O)c1cccc(C(=O)O)c1.OCCO.[Na]
InChIInChI=1S/C8H6O4.C2H6O2.Na/c9-7(10)5-2-1-3-6(4-5)8(11)12;3-1-2-4;/h1-4H,(H,9,10)(H,11,12);3-4H,1-2H2;
InChIKeyMOYOTUDAGUQLLV-UHFFFAOYSA-N
MW251.19 g/mol
LogP-0.33
Rot. Bonds3

About CID 159629695

CID 159629695 (PubChem CID 159629695) has the molecular formula C10H12NaO6 and a molecular weight of 251.19 g/mol.

Molecular Properties

Compound NameCID 159629695
PubChem CID159629695
Molecular FormulaC10H12NaO6
Molecular Weight251.19 g/mol
Exact Mass251.05
IUPAC Name—
SMILESO=C(O)c1cccc(C(=O)O)c1.OCCO.[Na]
InChIInChI=1S/C8H6O4.C2H6O2.Na/c9-7(10)5-2-1-3-6(4-5)8(11)12;3-1-2-4;/h1-4H,(H,9,10)(H,11,12);3-4H,1-2H2;
InChIKeyMOYOTUDAGUQLLV-UHFFFAOYSA-N
XLogP-0.33
TPSA115.06 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.19
LogP ≤ 5-0.33
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of CID 159629695?
The IUPAC name of CID 159629695 (CID 159629695) is not available.
What is the SMILES notation for CID 159629695?
The canonical SMILES for CID 159629695 is O=C(O)c1cccc(C(=O)O)c1.OCCO.[Na].
What is the InChIKey of CID 159629695?
The InChIKey is MOYOTUDAGUQLLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6O4.C2H6O2.Na/c9-7(10)5-2-1-3-6(4-5)8(11)12;3-1-2-4;/h1-4H,(H,9,10)(H,11,12);3-4H,1-2H2;.
What are the key properties of CID 159629695?
CID 159629695 has a molecular weight of 251.19 g/mol, XLogP of -0.33, 3 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159629695 is sourced from PubChem (CID 159629695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).