4-Carboxycinnamic Acid

Status : experimental

Chemical Classification

This compound belongs to the class of organic compounds known as cinnamic acids. These are organic aromatic compounds containing a benzene and a carboxylic acid group forming 3-phenylprop-2-enoic acid.

Cinnamic acids

Organic compounds

Phenylpropanoids and polyketides

Cinnamic acids and derivatives

Cinnamic acids

Calculated Property

kind Value Source
logP 1.77 ALOGPS
logS -2.9 ALOGPS
Water Solubility 2.24e-01 g/l ALOGPS
logP 1.79 ChemAxon
IUPAC Name 4-[(1E)-2-carboxyeth-1-en-1-yl]benzoic acid ChemAxon
Traditional IUPAC Name 4-carboxycinnamic acid ChemAxon
Molecular Weight 192.1681 ChemAxon
Monoisotopic Weight 192.042258744 ChemAxon
SMILES OC(=O)C=CC1=CC=C(C=C1)C(O)=O ChemAxon
Molecular Formula C10H8O4 ChemAxon
InChI InChI=1S/C10H8O4/c11-9(12)6-3-7-1-4-8(5-2-7)10(13)14/h1-6H,(H,11,12)(H,13,14)/b6-3+ ChemAxon
InChIKey InChIKey=HAEJSGLKJYIYTB-ZZXKWVIFSA-N ChemAxon
Polar Surface Area (PSA) 74.6 ChemAxon
Refractivity 50.32 ChemAxon
Polarizability 18.75 ChemAxon
Rotatable Bond Count 3 ChemAxon
H Bond Acceptor Count 4 ChemAxon
H Bond Donor Count 2 ChemAxon
pKa (strongest acidic) 3.52 ChemAxon
Physiological Charge -2 ChemAxon
Number of Rings 1 ChemAxon
Bioavailability 1 ChemAxon
Rule of Five 1 ChemAxon
Ghose Filter 1 ChemAxon
MDDR-Like Rule 0 ChemAxon

Target within organism

  • Hemoglobin subunit alpha : in Human
  • Hemoglobin subunit beta : in Human