carbonic acid

• ChemBase ID: 126412
• Molecular Formular: CH2O3
• Molecular Mass: 62.02478
• Monoisotopic Mass: 62.00039392
• SMILES: O=C(O)O
• Canonical SMILES: OC(=O)O
• InChI: InChI=1S/CH2O3/c2-1(3)4/h(H2,2,3,4)
• InChIKey: BVKZGUZCCUSVTD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: carbonic acid
• IUPAC Traditional name: soda
• Synonyms: Carbon dioxide solution; Dihydrogen carbonate; acid of air; Aerial acid; Hydroxymethanoic acid; Carbonic acid

Database IDs

• CAS Number: 463-79-6
• PubChem SID: 162220746
• PubChem CID: 767
• CHEBI ID: 28976
• CHEMBL: 1161632
• Chemspider ID: 747
• KEGG ID: C01353
• Wikipedia Title: Carbonic_acid

CALCULATED PROPERTIES

• Acid pKa: 6.0525417
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.142811
• LogD (pH = 7.4): -1.1138874
• Log P: 0.25005138
• Molar Refractivity: 9.4982 cm^3
• Polarizability: 3.880898 Å^3
• Polar Surface Area: 57.53 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Exists only in solution in water
• pKa: 6.367 (pK_a1), 10.329 (pK_a2)