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3-(3,4,5-Trimethoxyphenyl)Propanoylpyrrole

PubChem CID: 50994067

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Compound Synonyms CHEBI:70086, 3-(3,4,5-Trimethoxyphenyl)Propanoylpyrrole, CHEMBL1669583, 3-(3,4,5-timethoxyphenyl)propanoylpyrrole, Q27138424, 1-pyrrol-1-yl-3-(3,4,5-trimethoxyphenyl)propan-1-one
Topological Polar Surface Area 49.7
Hydrogen Bond Donor Count 0.0
Heavy Atom Count 21.0
Isotope Atom Count 0.0
Molecular Complexity 316.0
Database Name cmaup_ingredients;npass_chem_all;pubchem
Defined Atom Stereocenter Count 0.0
Uniprot Id n.a.
Iupac Name 1-pyrrol-1-yl-3-(3,4,5-trimethoxyphenyl)propan-1-one
Prediction Hob 1.0
Xlogp 2.3
Molecular Formula C16H19NO4
Prediction Swissadme 1.0
Inchi Key OEPMYHLWGJDONN-UHFFFAOYSA-N
Fcsp3 0.3125
Logs -2.468
Rotatable Bond Count 6.0
Logd 2.278
Compound Name 3-(3,4,5-Trimethoxyphenyl)Propanoylpyrrole
Prediction Hob Swissadme 1.0
Exact Mass 289.131
Formal Charge 0.0
Monoisotopic Mass 289.131
Hydrogen Bond Acceptor Count 4.0
Molecular Weight 289.33
Covalent Unit Count 1.0
Total Atom Stereocenter Count 0.0
Total Bond Stereocenter Count 0.0
Esol -3.039971247619048
Inchi InChI=1S/C16H19NO4/c1-19-13-10-12(11-14(20-2)16(13)21-3)6-7-15(18)17-8-4-5-9-17/h4-5,8-11H,6-7H2,1-3H3
Smiles COC1=CC(=CC(=C1OC)OC)CCC(=O)N2C=CC=C2
Nring 2.0
Defined Bond Stereocenter Count 0.0

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