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5,7,8,4'-Tetrahydroxy-3-methoxyflavone

PubChem CID: 5319442

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Compound Synonyms 3-Methylherbacetin, 5,7,8,4'-Tetrahydroxy-3-methoxyflavone, LMPK12113152
Topological Polar Surface Area 116.0
Hydrogen Bond Donor Count 4.0
Heavy Atom Count 23.0
Isotope Atom Count 0.0
Molecular Complexity 495.0
Database Name cmaup_ingredients;npass_chem_all;pubchem
Defined Atom Stereocenter Count 0.0
Iupac Name 5,7,8-trihydroxy-2-(4-hydroxyphenyl)-3-methoxychromen-4-one
Prediction Hob 0.0
Xlogp 2.5
Molecular Formula C16H12O7
Prediction Swissadme 0.0
Inchi Key GEZRDCGMQPFDMN-UHFFFAOYSA-N
Fcsp3 0.0625
Logs -3.624
Rotatable Bond Count 2.0
Logd 2.228
Compound Name 5,7,8,4'-Tetrahydroxy-3-methoxyflavone
Prediction Hob Swissadme 0.0
Exact Mass 316.058
Formal Charge 0.0
Monoisotopic Mass 316.058
Hydrogen Bond Acceptor Count 7.0
Molecular Weight 316.26
Covalent Unit Count 1.0
Total Atom Stereocenter Count 0.0
Total Bond Stereocenter Count 0.0
Esol -3.386925608695652
Inchi InChI=1S/C16H12O7/c1-22-16-13(21)11-9(18)6-10(19)12(20)15(11)23-14(16)7-2-4-8(17)5-3-7/h2-6,17-20H,1H3
Smiles COC1=C(OC2=C(C1=O)C(=CC(=C2O)O)O)C3=CC=C(C=C3)O
Nring 3.0
Defined Bond Stereocenter Count 0.0