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InChI

Non-Scalar Structural

The International Chemical Identifier (InChI) of a material is derived mainly from the Chemical Formula, Atom Connections, Hydrogen Atoms, Charge, Stereochemistry, and Isotope information for a non-periodic chemical structure.123

Notation

Examples

####Methane (CH4)4 InChI=1S/CH4/h1H4

  H      0.5288      0.1610      0.9359
  C      0.0000      0.0000      0.0000
  H      0.2051      0.8240     -0.6786
  H      0.3345     -0.9314     -0.4496
  H     -1.0685     -0.0537      0.1921

####Water (H2O)5 InChI=1S/H2O/h1H2

H    0.7493682    0.0000000    0.4424329
O    0.0000000    0.0000000   -0.1653507
H   -0.7493682    0.0000000    0.4424329

Schema

The JSON schema and an example representation for this property can be found here.

Links

Footnotes

  1. IUPAC International Chemical Identifier (Website) ↩

  2. Wikipedia International Chemical Identifier (Website) ↩

  3. ACS JChemEd, The InChI Code (Website/Article) ↩

  4. NIST CH4 (Website) ↩

  5. NIST H2O (Website) ↩