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Kakuol

PubChem CID: 596894

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Compound Synonyms Kakuol, Kakoul, 18607-90-4, 1-(6-hydroxy-1,3-benzodioxol-5-yl)propan-1-one, DTXSID50171850, 1-(6-hydroxybenzo[d][1,3]dioxol-5-yl)propan-1-one, 1-Propanone, 1-(6-hydroxy-1,3-benzodioxol-5-yl)-, 1-(6-HYDROXY-2H-1,3-BENZODIOXOL-5-YL)PROPAN-1-ONE, CHEMBL5427022, DTXCID7094341, CHEBI:80841, SLLMHZXMVHNZOR-UHFFFAOYSA-N, HY-N2446, MFCD24717047, AKOS030530338, 2-Hydroxy-4,5-methylenedioxypropiophenone, AC-34390, DA-74714, MS-23048, CS-0022672, C16982, 1-(6-Hydroxy-1,3-benzodioxol-5-yl)-1-propanone #, Q27151339
Ghose Rule True
Classyfire Kingdom Organic compounds
Topological Polar Surface Area 55.8
Hydrogen Bond Donor Count 1.0
Pfizer 3 75 Rule False
Scaffold Graph Level C1CCC2CCCC2C1
Deep Smiles CCC=O)cccOCOc5cc9O
Heavy Atom Count 14.0
Classyfire Class Benzodioxoles
Scaffold Graph Node Level C1CCC2OCOC2C1
Isotope Atom Count 0.0
Molecular Complexity 228.0
Database Name cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count 0.0
Iupac Name 1-(6-hydroxy-1,3-benzodioxol-5-yl)propan-1-one
Prediction Hob 1.0
Veber Rule True
Classyfire Superclass Organoheterocyclic compounds
Xlogp 2.1
Gsk 4 400 Rule True
Molecular Formula C10H10O4
Scaffold Graph Node Bond Level c1ccc2c(c1)OCO2
Prediction Swissadme 1.0
Inchi Key SLLMHZXMVHNZOR-UHFFFAOYSA-N
Silicos It Class Soluble
Fcsp3 0.3
Logs -3.084
Rotatable Bond Count 2.0
Logd 2.444
Synonyms 2-hydroxy-45-methylenedioxypropiophenone
Esol Class Soluble
Functional Groups c1cOCO1, cC(C)=O, cO
Compound Name Kakuol
Prediction Hob Swissadme 1.0
Exact Mass 194.058
Formal Charge 0.0
Monoisotopic Mass 194.058
Hydrogen Bond Acceptor Count 4.0
Molecular Weight 194.18
Gi Absorption True
Covalent Unit Count 1.0
Total Atom Stereocenter Count 0.0
Total Bond Stereocenter Count 0.0
Lipinski Rule Of 5 True
Esol -2.545796057142857
Inchi InChI=1S/C10H10O4/c1-2-7(11)6-3-9-10(4-8(6)12)14-5-13-9/h3-4,12H,2,5H2,1H3
Smiles CCC(=O)C1=CC2=C(C=C1O)OCO2
Nring 2.0
Np Classifier Biosynthetic Pathway Shikimates and Phenylpropanoids
Defined Bond Stereocenter Count 0.0
Egan Rule True