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100005 68 3 | Cheminformatics

Chemical : Ethyl 4-[(furan-2-yl)oxy]benzoate

Casrn : 100005-68-3

MolName : Ethyl 4-[(furan-2-yl)oxy]benzoate

MolecularFormula : C13H12O4

Smiles : CCOC(c(cc1)ccc1Oc1ccco1)=O

InChI : InChI=1S/C13H12O4/c1-2-15-13(14)10-5-7-11(8-6-10)17-12-4-3-9-16-12/h3-9H,2H2,1H3

InChIK : UPFFITZHQRLBOF-UHFFFAOYSA-N

CanonicalSyTyLFy : a25460200b37bdfe

TotalMolweight : 232.234

Molweight : 232.234

MonoisotopicMass : 232.07356

CLogP : 2.8606

CLogS : -4.537

H Acceptors : 4

TotalSurfaceArea : 186.48

Relative PSA : 0.25284

PolarSurfaceArea : 48.67

Druglikeness : -4.9451

Mutagenic : none

Tumorigenic : none

Reproductive Effective : none

Irritant : none

Nasty Functions :

Shape Index : 0.70588

Molecula Flexibility : 0.49177

Molecular Complexity : 0.62953

Fragments : 1

Non HAtoms : 17

NonCHAtoms : 4

Electronegative Atoms : 4

Rotatable Bond : 5

Rings Closures : 2

Small Rings : 2

Aromatic Rings : 2

Aromatic Atoms : 11

Sp3Atoms : 4

Symmetricatoms : 2

StereoCon :

CAS Number Mutagenic Tumorigenic Irritant Molecule Formula Mol Weight Druglikeness
10001-52-2highhighnoneC11H10N6O3S306.3056.7202
100018-96-0highhighnoneC20H39O2I438.428-31.232
100-83-4highnonelowC7H6O2122.123-4.1407
100008-90-0nonenonenoneC12H11N3O3245.237-1.9187
1000-69-7highnonelowC7H18SSn252.996-9.6969
1000304-40-4nonenonenoneC11H17NO179.2622.2651
100004-92-0nonenonenoneC16H11NO2249.268-1.5746
1000018-44-9nonenonenoneC13H16N2O5280.279-2.3885
1000339-52-5nonenonenoneC7H3N2O2F166.111-12.761
100010-21-7nonenonenoneC14H21NO219.327-4.2999
1000-50-6nonenonehighC6H15ClSi150.724-84.768
100008-84-2nonenonenoneC22H14N2O2338.3653.1859
10003-69-7nonenonenoneC10H14O8S4390.4770.2775
100005-68-3nonenonenoneC13H12O4232.234-4.9451
1000018-56-3nonenonenoneC7H4N3O2Br242.032-0.39052
100-86-7nonenonenoneC10H14O150.22-2.4187
1000303-67-2nonenonenoneC6H8N2O124.1432.717
100033-28-1lownonehighC6H9N7179.186-2.3035
1000018-50-7nonenonenoneC13H16N2O4264.28-7.3568
100-34-5nonenonenoneCl.C6H5N2105.12-4.365
100022-13-7nonenonenoneHCl.C20H21NO4339.392.3133
100003-81-4highhighnoneC8H7N2OClS214.6761.4208
1000339-22-9nonenonenoneC8H5NO4F2217.127-8.0943
10000-51-8nonenonenoneC14H15NO3245.2770.10503
100-77-6nonenonenoneC6H4N2Cl.Cl139.565-4.1248
1000018-21-2nonenonenoneC17H25N3O6S399.467-41.344
1000-16-4nonenonenoneC13H30NO3P279.359-34.244
10003-95-9nonenonenoneC10H18N2O17P4562.146-25.989
100021-79-2nonehighhighC16H32O2.C2H8N2256.428-25.216
1000017-93-5nonenonenoneC8H5N2O2Cl196.5932.9136
100007-57-6nonenonenoneC72H113N19O24S61821.19-13.821
1000-63-1nonenonehighC8H18O130.23-19.78
10-18-2004nonenonenoneC6H8OS2160.261-3.1913
10002-97-8nonenonenoneC18H30O2278.4340.24997
100-70-9nonenonenoneC6H4N2104.112-6.0498
1000171-05-0nonenonenoneC27H37O3P440.562-24.592
1000058-38-7nonenonenoneC11H12N2O2204.228-4.6529
1000018-59-6nonenonelowC10H15O2BrS279.197-14.078
100-56-1highlowlowC6H5ClHg313.149-2.3575
100-22-1highhighnoneC10H16N2164.2510.40939
10-00-4nonenonenoneC28H34O8498.57-4.8409
100007-67-8highnonelowC5H7OClF2156.559-12.702
100-40-3nonenonehighC8H12108.183-9.1684
100027-27-8nonenonenoneCH3I.C20H24N2292.4253.4994
10003-67-5nonenonenoneC33H62O6554.849-22.973
100023-32-3highhighnoneCH3O4S.C20H19N2O303.3840.7545
100021-47-4nonenonenoneC13H17N5O6339.307-2.7249
100-97-0highhighhighC6H12N4140.1891.5849
100004-80-6nonenonenoneC13H11NO3229.234-1.3547
100-73-2highnonenoneC6H8O2112.128-6.3422
100027-90-5highhighnoneC20H26N2Cl2.HCl.HCl365.3464.1664
100004-79-3nonenonenoneC13H11NO2213.235-1.5864
100-79-8nonelownoneC6H12O3132.158-9.8672
100021-84-9highhighhighH3O4P.C18H36O2.C2H8N2284.482-25.216
100004-93-1nonehighnoneC16H11NO2249.268-1.5746
100009-88-9nonenonenoneC18H45N7359.604-4.1108
1000198-76-4nonenonenoneC11H12NF3215.217-5.8988
1000284-53-6nonenonehighC18H36O2284.482-15.583
100-14-1highhighlowC7H6NO2Cl171.583-7.5061
1000068-23-4nonelownoneC14H18NO5B291.11-44.603