5-deuterio-2,3-dihydroxybenzoic acid

C7H6O4 — CID 44540359

IUPAC5-deuterio-2,3-dihydroxybenzoic acid
SMILES[2H]c1cc(O)c(O)c(C(=O)O)c1
InChIInChI=1S/C7H6O4/c8-5-3-1-2-4(6(5)9)7(10)11/h1-3,8-9H,(H,10,11)/i1D
InChIKeyGLDQAMYCGOIJDV-MICDWDOJSA-N
MW155.13 g/mol
LogP0.80
Rot. Bonds1

About 5-deuterio-2,3-dihydroxybenzoic acid

5-deuterio-2,3-dihydroxybenzoic acid (PubChem CID 44540359) has the molecular formula C7H6O4 and a molecular weight of 155.13 g/mol. Its IUPAC name is 5-deuterio-2,3-dihydroxybenzoic acid.

Molecular Properties

Compound Name5-deuterio-2,3-dihydroxybenzoic acid
PubChem CID44540359
Molecular FormulaC7H6O4
Molecular Weight155.13 g/mol
Exact Mass155.03
IUPAC Name5-deuterio-2,3-dihydroxybenzoic acid
SMILES[2H]c1cc(O)c(O)c(C(=O)O)c1
InChIInChI=1S/C7H6O4/c8-5-3-1-2-4(6(5)9)7(10)11/h1-3,8-9H,(H,10,11)/i1D
InChIKeyGLDQAMYCGOIJDV-MICDWDOJSA-N
XLogP0.80
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500155.13
LogP ≤ 50.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-deuterio-2,3-dihydroxybenzoic acid?
The IUPAC name of 5-deuterio-2,3-dihydroxybenzoic acid (CID 44540359) is 5-deuterio-2,3-dihydroxybenzoic acid.
What is the SMILES notation for 5-deuterio-2,3-dihydroxybenzoic acid?
The canonical SMILES for 5-deuterio-2,3-dihydroxybenzoic acid is [2H]c1cc(O)c(O)c(C(=O)O)c1.
What is the InChIKey of 5-deuterio-2,3-dihydroxybenzoic acid?
The InChIKey is GLDQAMYCGOIJDV-MICDWDOJSA-N. The full InChI is InChI=1S/C7H6O4/c8-5-3-1-2-4(6(5)9)7(10)11/h1-3,8-9H,(H,10,11)/i1D.
What are the key properties of 5-deuterio-2,3-dihydroxybenzoic acid?
5-deuterio-2,3-dihydroxybenzoic acid has a molecular weight of 155.13 g/mol, XLogP of 0.80, 1 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-deuterio-2,3-dihydroxybenzoic acid is sourced from PubChem (CID 44540359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).