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Epi-Coryximine

PubChem CID: 49862477

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Compound Synonyms Epi-Coryximine, 5-(((5S)-6-methyl-7,8-dihydro-5H-(1,3)dioxolo(4,5-g)isoquinolin-5-yl)methyl)-1,3-benzodioxole-4-carboxylic acid, 5-[[(5S)-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]methyl]-1,3-benzodioxole-4-carboxylic acid, CHEMBL1209456
Topological Polar Surface Area 77.5
Hydrogen Bond Donor Count 1.0
Heavy Atom Count 27.0
Isotope Atom Count 0.0
Molecular Complexity 573.0
Database Name cmaup_ingredients;npass_chem_all;pubchem
Defined Atom Stereocenter Count 1.0
Iupac Name 5-[[(5S)-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]methyl]-1,3-benzodioxole-4-carboxylic acid
Prediction Hob 1.0
Xlogp 0.7
Molecular Formula C20H19NO6
Prediction Swissadme 1.0
Inchi Key MVXPONFJJHYSIL-AWEZNQCLSA-N
Fcsp3 0.35
Logs -3.386
Rotatable Bond Count 3.0
Logd 1.763
Compound Name Epi-Coryximine
Prediction Hob Swissadme 1.0
Exact Mass 369.121
Formal Charge 0.0
Monoisotopic Mass 369.121
Hydrogen Bond Acceptor Count 7.0
Molecular Weight 369.4
Covalent Unit Count 1.0
Total Atom Stereocenter Count 1.0
Total Bond Stereocenter Count 0.0
Esol -2.67680148888889
Inchi InChI=1S/C20H19NO6/c1-21-5-4-11-7-16-17(26-9-25-16)8-13(11)14(21)6-12-2-3-15-19(27-10-24-15)18(12)20(22)23/h2-3,7-8,14H,4-6,9-10H2,1H3,(H,22,23)/t14-/m0/s1
Smiles CN1CCC2=CC3=C(C=C2[C@@H]1CC4=C(C5=C(C=C4)OCO5)C(=O)O)OCO3
Nring 5.0
Defined Bond Stereocenter Count 0.0