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Nicotinamide-telluric acid (1/1)

PubChem CID
139088662
Structure
Nicotinamide-telluric acid (1/1)_small.png
Nicotinamide-telluric acid (1/1)__Crystal_Structure.png
Molecular Formula
Synonyms
  • Nicotinamide-telluric acid (1/1)
  • Pyridine-3-carboxamide-telluric acid (1/1)
Molecular Weight
351.8 g/mol
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Dates
  • Create:
    2019-10-03
  • Modify:
    2025-01-11

1 Structures

1.1 2D Structure

Chemical Structure Depiction
Nicotinamide-telluric acid (1/1).png

1.2 3D Status

Conformer generation is disallowed since MMFF94s unsupported element, mixture or salt

1.3 Crystal Structures

COD Number
Associated Article
Fábry, Jan. Pyridine-3-carboxamidetelluric acid (1/1). Acta Crystallographica Section E 2018;74(10):1521-1525. DOI: 10.1107/S2056989018013579
Crystal Structure Depiction
Crystal Structure Depiction
Hermann-Mauguin space group symbol
P -1
Hall space group symbol
-P 1
Space group number
2
a
7.0094 Å
b
7.5750 Å
c
10.6149 Å
α
70.945 °
β
78.748 °
γ
89.901 °
Z
2
Z'
1
Residual factor
0.0135
Component
1 x NC(=O)c1cccnc1 (Nicotinamide)
Component
1 x O[Te](O)(O)(O)(O)O (Orthotelluric acid)

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 InChI

InChI=1S/C6H6N2O.H6O6Te/c7-6(9)5-2-1-3-8-4-5;1-7(2,3,4,5)6/h1-4H,(H2,7,9);1-6H
Computed by InChI 1.0.5 (PubChem release 2019.06.18)

2.1.2 InChIKey

SVRMUMLELOTLJM-UHFFFAOYSA-N
Computed by InChI 1.0.5 (PubChem release 2019.06.18)

2.1.3 SMILES

C1=CC(=CN=C1)C(=O)N.O[Te](O)(O)(O)(O)O
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)

2.2 Molecular Formula

C6H12N2O7Te
Computed by PubChem 2.1 (PubChem release 2019.06.18)

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
351.8 g/mol
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Hydrogen Bond Donor Count
Property Value
7
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Hydrogen Bond Acceptor Count
Property Value
8
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Rotatable Bond Count
Property Value
1
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Exact Mass
Property Value
353.9706735 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Monoisotopic Mass
Property Value
353.9706735 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Topological Polar Surface Area
Property Value
177 Ų
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Heavy Atom Count
Property Value
16
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
176
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 2019.06.18)

5 Information Sources

  1. Crystallography Open Database (COD)
    LICENSE
    All data in the COD and the database itself are dedicated to the public domain and licensed under the CC0 License. Users of the data should acknowledge the original authors of the structural data.
    https://creativecommons.org/publicdomain/zero/1.0/
  2. PubChem
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