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1,8-Dihydroxy-3-methyl-4a,9a-dihydroanthracene-9,10-dione

PubChem CID: 24867638

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Compound Synonyms NCGC00160154-01
Topological Polar Surface Area 74.6
Hydrogen Bond Donor Count 2.0
Heavy Atom Count 19.0
Isotope Atom Count 0.0
Molecular Complexity 502.0
Database Name cmaup_ingredients;npass_chem_all;pubchem
Defined Atom Stereocenter Count 0.0
Uniprot Id P10636, P00352, Q9F4F7, P11473
Iupac Name 1,8-dihydroxy-3-methyl-4a,9a-dihydroanthracene-9,10-dione
Prediction Hob 1.0
Target Id NPT51, NPT94
Xlogp 2.0
Molecular Formula C15H12O4
Prediction Swissadme 0.0
Inchi Key RJOOIZGQOJJWMS-UHFFFAOYSA-N
Fcsp3 0.2
Logs -3.447
Rotatable Bond Count 0.0
Logd 2.707
Compound Name 1,8-Dihydroxy-3-methyl-4a,9a-dihydroanthracene-9,10-dione
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 2.0
Total Bond Stereocenter Count 0.0
Esol -2.928777610526316
Inchi InChI=1S/C15H12O4/c1-7-5-9-13(11(17)6-7)15(19)12-8(14(9)18)3-2-4-10(12)16/h2-6,9,13,16-17H,1H3
Smiles CC1=CC2C(C(=C1)O)C(=O)C3=C(C2=O)C=CC=C3O
Nring 3.0
Defined Bond Stereocenter Count 0.0