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 |
---|---|---|---|---|---|---|
10001-52-2 | high | high | none | C11H10N6O3S | 306.305 | 6.7202 |
100018-96-0 | high | high | none | C20H39O2I | 438.428 | -31.232 |
100-83-4 | high | none | low | C7H6O2 | 122.123 | -4.1407 |
100008-90-0 | none | none | none | C12H11N3O3 | 245.237 | -1.9187 |
1000-69-7 | high | none | low | C7H18SSn | 252.996 | -9.6969 |
1000304-40-4 | none | none | none | C11H17NO | 179.262 | 2.2651 |
100004-92-0 | none | none | none | C16H11NO2 | 249.268 | -1.5746 |
1000018-44-9 | none | none | none | C13H16N2O5 | 280.279 | -2.3885 |
1000339-52-5 | none | none | none | C7H3N2O2F | 166.111 | -12.761 |
100010-21-7 | none | none | none | C14H21NO | 219.327 | -4.2999 |
1000-50-6 | none | none | high | C6H15ClSi | 150.724 | -84.768 |
100008-84-2 | none | none | none | C22H14N2O2 | 338.365 | 3.1859 |
10003-69-7 | none | none | none | C10H14O8S4 | 390.477 | 0.2775 |
100005-68-3 | none | none | none | C13H12O4 | 232.234 | -4.9451 |
1000018-56-3 | none | none | none | C7H4N3O2Br | 242.032 | -0.39052 |
100-86-7 | none | none | none | C10H14O | 150.22 | -2.4187 |
1000303-67-2 | none | none | none | C6H8N2O | 124.143 | 2.717 |
100033-28-1 | low | none | high | C6H9N7 | 179.186 | -2.3035 |
1000018-50-7 | none | none | none | C13H16N2O4 | 264.28 | -7.3568 |
100-34-5 | none | none | none | Cl.C6H5N2 | 105.12 | -4.365 |
100022-13-7 | none | none | none | HCl.C20H21NO4 | 339.39 | 2.3133 |
100003-81-4 | high | high | none | C8H7N2OClS | 214.676 | 1.4208 |
1000339-22-9 | none | none | none | C8H5NO4F2 | 217.127 | -8.0943 |
10000-51-8 | none | none | none | C14H15NO3 | 245.277 | 0.10503 |
100-77-6 | none | none | none | C6H4N2Cl.Cl | 139.565 | -4.1248 |
1000018-21-2 | none | none | none | C17H25N3O6S | 399.467 | -41.344 |
1000-16-4 | none | none | none | C13H30NO3P | 279.359 | -34.244 |
10003-95-9 | none | none | none | C10H18N2O17P4 | 562.146 | -25.989 |
100021-79-2 | none | high | high | C16H32O2.C2H8N2 | 256.428 | -25.216 |
1000017-93-5 | none | none | none | C8H5N2O2Cl | 196.593 | 2.9136 |
100007-57-6 | none | none | none | C72H113N19O24S6 | 1821.19 | -13.821 |
1000-63-1 | none | none | high | C8H18O | 130.23 | -19.78 |
10-18-2004 | none | none | none | C6H8OS2 | 160.261 | -3.1913 |
10002-97-8 | none | none | none | C18H30O2 | 278.434 | 0.24997 |
100-70-9 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
1000171-05-0 | none | none | none | C27H37O3P | 440.562 | -24.592 |
1000058-38-7 | none | none | none | C11H12N2O2 | 204.228 | -4.6529 |
1000018-59-6 | none | none | low | C10H15O2BrS | 279.197 | -14.078 |
100-56-1 | high | low | low | C6H5ClHg | 313.149 | -2.3575 |
100-22-1 | high | high | none | C10H16N2 | 164.251 | 0.40939 |
10-00-4 | none | none | none | C28H34O8 | 498.57 | -4.8409 |
100007-67-8 | high | none | low | C5H7OClF2 | 156.559 | -12.702 |
100-40-3 | none | none | high | C8H12 | 108.183 | -9.1684 |
100027-27-8 | none | none | none | CH3I.C20H24N2 | 292.425 | 3.4994 |
10003-67-5 | none | none | none | C33H62O6 | 554.849 | -22.973 |
100023-32-3 | high | high | none | CH3O4S.C20H19N2O | 303.384 | 0.7545 |
100021-47-4 | none | none | none | C13H17N5O6 | 339.307 | -2.7249 |
100-97-0 | high | high | high | C6H12N4 | 140.189 | 1.5849 |
100004-80-6 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
100-73-2 | high | none | none | C6H8O2 | 112.128 | -6.3422 |
100027-90-5 | high | high | none | C20H26N2Cl2.HCl.HCl | 365.346 | 4.1664 |
100004-79-3 | none | none | none | C13H11NO2 | 213.235 | -1.5864 |
100-79-8 | none | low | none | C6H12O3 | 132.158 | -9.8672 |
100021-84-9 | high | high | high | H3O4P.C18H36O2.C2H8N2 | 284.482 | -25.216 |
100004-93-1 | none | high | none | C16H11NO2 | 249.268 | -1.5746 |
100009-88-9 | none | none | none | C18H45N7 | 359.604 | -4.1108 |
1000198-76-4 | none | none | none | C11H12NF3 | 215.217 | -5.8988 |
1000284-53-6 | none | none | high | C18H36O2 | 284.482 | -15.583 |
100-14-1 | high | high | low | C7H6NO2Cl | 171.583 | -7.5061 |
1000068-23-4 | none | low | none | C14H18NO5B | 291.11 | -44.603 |