Cheminformatics

Structure to properties

A SMILES to its formula, molar mass, exact mass, and isotope pattern. Invalid valence is flagged, never guessed.

SMILES → formula → mass
Deterministic transcription, no external lookup. An impossible structure returns an error, not a number.
Protocol result
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Structure to properties · SMILES → formula → mass · the lab bench, calculated
Structure✓ SMILES → formula → mass
Calculated live

C6H6, 78.114 g/mol.

1

Average MW 78.114 g/mol, monoisotopic 78.047 Da.

Isotope peak (m)Relative %
78.047100
79.05036.6
Formula
C6H6
Average MW
78.114 g/mol
Monoisotopic
78.047 Da
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