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4-(Imidazol-1-ylmethyl)-3-methoxybenzoic acid

HCID 69312487
NotesReactions
Basic informationNames & identifiersPropertiesRelated reactionsCompound notes
Substructure searchFind similar structures

Basic information

Standard SMILES
COc1cc(C(=O)O)ccc1Cn1ccnc1
InChIKey
ATFZJGJXXMPEPO-UHFFFAOYSA-N
Molecular formula
C12H12N2O3
Average molar mass
232.23 g/mol
Monoisotopic mass
232.08479225

Names & identifiers

Preferred name
4-(Imidazol-1-ylmethyl)-3-methoxybenzoic acid
IUPAC
4-(imidazol-1-ylmethyl)-3-methoxybenzoic acid

Names & synonyms

SCHEMBL5103700ATFZJGJXXMPEPO-UHFFFAOYSA-N4-(imidazol-1-ylmethyl)-3-methoxybenzoic acid

Database identifiers

PubChem CID
69312487

Properties

Computed structural properties

XLogP
1.1
Topological polar surface area
64.4 Ų
Hydrogen bond donors
1
Hydrogen bond acceptors
4
Rotatable bonds
4
Heavy atoms
17
Formal charge
0
Complexity
272

Related reactions

4 records
New reaction record
HRID 214333 reaction equation
HRID 214333As productTraining data from https://doi.org/10.1039/C8SC04228D (6/10)
HRID 317166 reaction equation
HRID 317166As reactantTraining data from https://doi.org/10.1039/C8SC04228D (8/10)
HRID 2053998 reaction equation
HRID 2053998As productuspto-grants-2008_02
HRID 2053999 reaction equation
HRID 2053999As reactantuspto-grants-2008_02

Compound notes

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On this pageBasic informationNames & identifiersPropertiesRelated reactionsCompound notes