CID 172781001

C10H10NaO4 — CID 172781001

IUPAC—
SMILESO=C(O)Cc1ccccc1CC(=O)O.[Na]
InChIInChI=1S/C10H10O4.Na/c11-9(12)5-7-3-1-2-4-8(7)6-10(13)14;/h1-4H,5-6H2,(H,11,12)(H,13,14);
InChIKeyOGEOJSLEOSQFHP-UHFFFAOYSA-N
MW217.18 g/mol
LogP0.56
Rot. Bonds4

About CID 172781001

CID 172781001 (PubChem CID 172781001) has the molecular formula C10H10NaO4 and a molecular weight of 217.18 g/mol.

Molecular Properties

Compound NameCID 172781001
PubChem CID172781001
Molecular FormulaC10H10NaO4
Molecular Weight217.18 g/mol
Exact Mass217.05
IUPAC Name—
SMILESO=C(O)Cc1ccccc1CC(=O)O.[Na]
InChIInChI=1S/C10H10O4.Na/c11-9(12)5-7-3-1-2-4-8(7)6-10(13)14;/h1-4H,5-6H2,(H,11,12)(H,13,14);
InChIKeyOGEOJSLEOSQFHP-UHFFFAOYSA-N
XLogP0.56
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.18
LogP ≤ 50.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of CID 172781001?
The IUPAC name of CID 172781001 (CID 172781001) is not available.
What is the SMILES notation for CID 172781001?
The canonical SMILES for CID 172781001 is O=C(O)Cc1ccccc1CC(=O)O.[Na].
What is the InChIKey of CID 172781001?
The InChIKey is OGEOJSLEOSQFHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10O4.Na/c11-9(12)5-7-3-1-2-4-8(7)6-10(13)14;/h1-4H,5-6H2,(H,11,12)(H,13,14);.
What are the key properties of CID 172781001?
CID 172781001 has a molecular weight of 217.18 g/mol, XLogP of 0.56, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 172781001 is sourced from PubChem (CID 172781001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).