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Swerilactone O

PubChem CID: 53494395

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Compound Synonyms Swerilactone O, CHEBI:69299, 5-((E)-3-oxobut-1-enyl)-3,4-dihydroisochromen-1-one, 5-[(E)-3-oxobut-1-enyl]-3,4-dihydroisochromen-1-one, CHEMBL1817922, Q27137641
Topological Polar Surface Area 43.4
Hydrogen Bond Donor Count 0.0
Heavy Atom Count 16.0
Isotope Atom Count 0.0
Molecular Complexity 319.0
Database Name cmaup_ingredients;npass_chem_all;pubchem
Defined Atom Stereocenter Count 0.0
Iupac Name 5-[(E)-3-oxobut-1-enyl]-3,4-dihydroisochromen-1-one
Prediction Hob 1.0
Xlogp 1.9
Molecular Formula C13H12O3
Prediction Swissadme 0.0
Inchi Key RINHRISDQZMBAU-AATRIKPKSA-N
Fcsp3 0.2307692307692307
Logs -3.773
Rotatable Bond Count 2.0
Logd 1.905
Compound Name Swerilactone O
Prediction Hob Swissadme 0.0
Exact Mass 216.079
Formal Charge 0.0
Monoisotopic Mass 216.079
Hydrogen Bond Acceptor Count 3.0
Molecular Weight 216.23
Covalent Unit Count 1.0
Total Atom Stereocenter Count 0.0
Total Bond Stereocenter Count 1.0
Esol -2.5357631999999994
Inchi InChI=1S/C13H12O3/c1-9(14)5-6-10-3-2-4-12-11(10)7-8-16-13(12)15/h2-6H,7-8H2,1H3/b6-5+
Smiles CC(=O)/C=C/C1=C2CCOC(=O)C2=CC=C1
Nring 2.0
Defined Bond Stereocenter Count 1.0