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(3R)-8-hydroxy-3-(4-hydroxyphenyl)-3,4-dihydroisochromen-1-one

PubChem CID: 44144280

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Compound Synonyms MLS002473246, CHEMBL1475427, CHEBI:228470, HMS2198G14, NCGC00247503-01, SMR001397333, Q63392623, (3R)-8-hydroxy-3-(4-hydroxyphenyl)-3,4-dihydroisochromen-1-one, (3R)-8-hydroxy-3-(4-hydroxyphenyl)-3,4-dihydro-1H-2-benzopyran-1-one
Topological Polar Surface Area 66.8
Hydrogen Bond Donor Count 2.0
Heavy Atom Count 19.0
Isotope Atom Count 0.0
Molecular Complexity 335.0
Database Name cmaup_ingredients;npass_chem_all;pubchem
Defined Atom Stereocenter Count 1.0
Uniprot Id Q13148
Iupac Name (3R)-8-hydroxy-3-(4-hydroxyphenyl)-3,4-dihydroisochromen-1-one
Prediction Hob 1.0
Xlogp 3.2
Molecular Formula C15H12O4
Prediction Swissadme 0.0
Inchi Key DGKDFNDHPXVXHW-CYBMUJFWSA-N
Fcsp3 0.1333333333333333
Logs -3.33
Rotatable Bond Count 1.0
Logd 2.725
Compound Name (3R)-8-hydroxy-3-(4-hydroxyphenyl)-3,4-dihydroisochromen-1-one
Prediction Hob Swissadme 0.0
Exact Mass 256.074
Formal Charge 0.0
Monoisotopic Mass 256.074
Hydrogen Bond Acceptor Count 4.0
Molecular Weight 256.25
Covalent Unit Count 1.0
Total Atom Stereocenter Count 1.0
Total Bond Stereocenter Count 0.0
Esol -3.8335618210526317
Inchi InChI=1S/C15H12O4/c16-11-6-4-9(5-7-11)13-8-10-2-1-3-12(17)14(10)15(18)19-13/h1-7,13,16-17H,8H2/t13-/m1/s1
Smiles C1[C@@H](OC(=O)C2=C1C=CC=C2O)C3=CC=C(C=C3)O
Nring 3.0
Defined Bond Stereocenter Count 0.0