2-Acetyloxybenzoic acid;2-hydroxypropane-1,2,3-tricarboxylic acid
PubChem CID
67463467
Structure
Molecular Formula
Synonyms
SCHEMBL2584991
Molecular Weight
372.28 g/mol
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Component Compounds
Dates
- Create:2012-11-30
- Modify:2024-12-28
Chemical Structure Depiction
Conformer generation is disallowed since mixture or salt
2-acetyloxybenzoic acid;2-hydroxypropane-1,2,3-tricarboxylic acid
Computed by LexiChem 2.6.6 (PubChem release 2019.06.18)
InChI=1S/C9H8O4.C6H8O7/c1-6(10)13-8-5-3-2-4-7(8)9(11)12;7-3(8)1-6(13,5(11)12)2-4(9)10/h2-5H,1H3,(H,11,12);13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)
Computed by InChI 1.0.5 (PubChem release 2019.06.18)
HIICTSQUZCJYDF-UHFFFAOYSA-N
Computed by InChI 1.0.5 (PubChem release 2019.06.18)
CC(=O)OC1=CC=CC=C1C(=O)O.C(C(=O)O)C(CC(=O)O)(C(=O)O)O
Computed by OEChem 2.1.5 (PubChem release 2019.06.18)
C15H16O11
Computed by PubChem 2.1 (PubChem release 2019.06.18)
Property Name
Property Value
Reference
Property Name
Molecular Weight
Property Value
372.28 g/mol
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Hydrogen Bond Donor Count
Property Value
5
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Hydrogen Bond Acceptor Count
Property Value
11
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Rotatable Bond Count
Property Value
8
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Exact Mass
Property Value
372.06926132 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Monoisotopic Mass
Property Value
372.06926132 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Topological Polar Surface Area
Property Value
196Ų
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Heavy Atom Count
Property Value
26
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
439
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Isotope Atom Count
Property Value
0
Reference
Computed by PubChem
Property Name
Defined Atom Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Undefined Atom Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Defined Bond Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Undefined Bond Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Covalently-Bonded Unit Count
Property Value
2
Reference
Computed by PubChem
Property Name
Compound Is Canonicalized
Property Value
Yes
Reference
Computed by PubChem (release 2019.01.04)
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Mixtures, Components, and Neutralized Forms Count
Similar Compounds (2D)
Similar Conformers (3D)
Same Count
CONTENTS