1.0 2010-04-08 22:09:22 UTC 2019-11-26 03:04:19 UTC FDB010929 Coumarin-4-carboxylic acid Occurs in Salvia triloba (Greek sage). Coumarin-4-carboxylic acid is found in tea and herbs and spices. Coumarin-4-carboxylic acid C10H6O4 190.1522 190.02660868 2-oxo-2H-chromene-4-carboxylic acid trans-p-coumarinic acid 27393-46-0 OC(=O)C1=CC(=O)OC2=CC=CC=C12 InChI=1S/C10H6O4/c11-9-5-7(10(12)13)6-3-1-2-4-8(6)14-9/h1-5H,(H,12,13) DORZTUIRBJRLFD-UHFFFAOYSA-N belongs to the class of organic compounds known as coumarins and derivatives. These are polycyclic aromatic compounds containing a 1-benzopyran moiety with a ketone group at the C2 carbon atom (1-benzopyran-2-one). Coumarins and derivatives Organic compounds Phenylpropanoids and polyketides Coumarins and derivatives Aromatic heteropolycyclic compounds 1-benzopyrans Benzenoids Carboxylic acids Heteroaromatic compounds Hydrocarbon derivatives Lactones Monocarboxylic acids and derivatives Organic oxides Organooxygen compounds Oxacyclic compounds Pyranones and derivatives 1-benzopyran Aromatic heteropolycyclic compound Benzenoid Benzopyran Carboxylic acid Carboxylic acid derivative Coumarin Heteroaromatic compound Hydrocarbon derivative Lactone Monocarboxylic acid or derivatives Organic oxide Organic oxygen compound Organoheterocyclic compound Organooxygen compound Oxacycle Pyran Pyranone logp 1.43 ALOGPS logs -2.06 ALOGPS solubility 1.64e+00 g/l ALOGPS logp 1.27 ChemAxon pka_strongest_acidic 2.72 ChemAxon pka_strongest_basic -7 ChemAxon iupac 2-oxo-2H-chromene-4-carboxylic acid ChemAxon average_mass 190.1522 ChemAxon mono_mass 190.02660868 ChemAxon smiles OC(=O)C1=CC(=O)OC2=CC=CC=C12 ChemAxon formula C10H6O4 ChemAxon inchi InChI=1S/C10H6O4/c11-9-5-7(10(12)13)6-3-1-2-4-8(6)14-9/h1-5H,(H,12,13) ChemAxon inchikey DORZTUIRBJRLFD-UHFFFAOYSA-N ChemAxon polar_surface_area 63.6 ChemAxon refractivity 47.55 ChemAxon polarizability 17.45 ChemAxon rotatable_bond_count 1 ChemAxon acceptor_count 3 ChemAxon donor_count 1 ChemAxon physiological_charge -1 ChemAxon formal_charge 0 ChemAxon Specdb::MsIr 5821 Specdb::MsIr 5822 Specdb::MsIr 5823 Specdb::MsMs 56229 Specdb::MsMs 56230 Specdb::MsMs 56231 Specdb::MsMs 111600 Specdb::MsMs 111601 Specdb::MsMs 111602 Specdb::MsMs 3054635 Specdb::MsMs 3054636 Specdb::MsMs 3054637 Specdb::MsMs 3116004 Specdb::MsMs 3116005 Specdb::MsMs 3116006 Specdb::CMs 21591 Specdb::CMs 43025 Specdb::CMs 160122 HMDB32944 #<Reference:0x000055ce30741c20> Black tea Type 1 Green tea Type 1 Herbal tea Type 1 Herbs and Spices Unknown generic Red tea Type 1 Tea Type 1 specific Camellia sinensis 4442