Chemical : (2,3-Difluorophenyl)[5-(1,3-dioxolan-2-yl)thiophen-2-yl]methanone
Casrn : 898778-73-9 |
MolName : (2,3-Difluorophenyl)[5-(1,3-dioxolan-2-yl)thiophen-2-yl]methanone |
MolecularFormula : C14H10O3F2S |
Smiles : O=C(c1ccc(C2OCCO2)s1)c(cccc1F)c1F |
InChI : InChI=1S/C14H10F2O3S/c15-9-3-1-2-8(12(9)16)13(17)10-4-5-11(20-10)14-18-6-7-19-14/h1-5,14H,6-7H2 |
InChIK : STJYDFNWJKQGGI-UHFFFAOYSA-N |
CanonicalSyTyLFy : 5114ac29394c9a72 |
TotalMolweight : 296.292 |
Molweight : 296.292 |
MonoisotopicMass : 296.031871 |
CLogP : 2.2957 |
CLogS : -4.431 |
H Acceptors : 3 |
TotalSurfaceArea : 205.93 |
Relative PSA : 0.25931 |
PolarSurfaceArea : 63.77 |
Druglikeness : -5.7847 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : |
Shape Index : 0.55 |
Molecula Flexibility : 0.35545 |
Molecular Complexity : 0.76723 |
Fragments : 1 |
Non HAtoms : 20 |
NonCHAtoms : 6 |
Electronegative Atoms : 6 |
Rotatable Bond : 3 |
Rings Closures : 3 |
Small Rings : 3 |
Aromatic Rings : 2 |
Aromatic Atoms : 11 |
Sp3Atoms : 5 |
Symmetricatoms : 2 |
StereoCon : |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 100031-76-3 | none | none | none | C30H44NO8P | 577.652 | -46.719 |
| 100012-49-5 | none | none | none | C10H2O4Br4 | 505.738 | -8.4981 |
| 1000171-05-0 | none | none | none | C27H37O3P | 440.562 | -24.592 |
| 10003-69-7 | none | none | none | C10H14O8S4 | 390.477 | 0.2775 |
| 100-81-2 | none | none | none | C8H11N | 121.182 | -2.1005 |
| 1000-56-2 | none | none | none | C3H7O4S.Na | 139.151 | -6.9141 |
| 1000068-42-7 | none | none | none | C10H11NO3BrFS | 324.169 | -2.2263 |
| 100019-64-5 | none | none | none | C9H10N2O7FP | 308.157 | -34.083 |
| 100007-57-6 | none | none | none | C72H113N19O24S6 | 1821.19 | -13.821 |
| 10003-73-3 | none | none | none | HCl.C7H10N2 | 122.17 | -2.0712 |
| 100010-02-4 | none | none | none | C14H23NO | 221.343 | -6.1109 |
| 100-12-9 | none | none | none | C8H9NO2 | 151.164 | -7.7443 |
| 100-17-4 | none | none | none | C7H7NO3 | 153.137 | -7.2945 |
| 100-18-5 | none | none | none | C12H18 | 162.275 | -2.5088 |
| 100020-83-5 | none | none | low | C7H11O3B | 153.972 | -20.814 |
| 10002-06-9 | none | none | none | C10H8N3ClS | 237.714 | 2.0874 |
| 100-77-6 | none | none | none | C6H4N2Cl.Cl | 139.565 | -4.1248 |
| 100-54-9 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 100008-36-4 | none | none | none | C17H22O2 | 258.36 | -5.6379 |
| 100-57-2 | high | low | low | C6H6OHg | 294.703 | -2.3891 |
| 100-89-0 | none | none | low | C18H36O6B2 | 370.1 | -16.157 |
| 1000068-23-4 | none | low | none | C14H18NO5B | 291.11 | -44.603 |
| 100009-99-2 | low | high | none | C21H25NO4 | 355.433 | 2.9337 |
| 100027-90-5 | high | high | none | C20H26N2Cl2.HCl.HCl | 365.346 | 4.1664 |
| 1000025-92-2 | none | none | none | C20H16N2O2 | 316.359 | -6.3825 |
| 1000017-97-9 | none | none | none | C10H11N3O2 | 205.216 | -1.3937 |
| 100-38-9 | none | none | high | C6H15NS | 133.258 | 0.17671 |
| 100-19-6 | none | none | none | C8H7NO3 | 165.148 | -7.0365 |
| 100-61-8 | high | none | none | C7H9N | 107.155 | -0.23765 |
| 100-46-9 | none | none | none | C7H9N | 107.155 | -2.0712 |
| 100-69-6 | none | none | none | C7H7N | 105.14 | -4.4598 |
| 100-28-7 | high | low | low | C7H4N2O3 | 164.12 | -21.552 |
| 100-34-5 | none | none | none | Cl.C6H5N2 | 105.12 | -4.365 |
| 100005-44-5 | high | none | low | C7H5O2ClS | 188.634 | -11.771 |
| 1000-30-2 | none | none | high | C9H16O | 140.225 | -7.4662 |
| 100-86-7 | none | none | none | C10H14O | 150.22 | -2.4187 |
| 100009-23-2 | none | none | high | C17H22 | 226.362 | -9.7346 |
| 10003-94-8 | none | none | none | C9H16N2O18P4 | 564.118 | -31.509 |
| 100031-88-7 | none | none | high | C10H30O3Si4 | 310.689 | -53.619 |
| 1000339-32-1 | none | none | none | C11H14NF | 179.237 | 0.6275 |
| 1000-67-5 | none | none | high | C4H9O4S.Na | 153.177 | -10.412 |
| 1000018-59-6 | none | none | low | C10H15O2BrS | 279.197 | -14.078 |
| 100-33-4 | none | none | none | C19H24N4O2 | 340.426 | -7.2784 |
| 10002-30-9 | none | none | none | C12H9NOS | 215.275 | 0.083087 |
| 1000339-33-2 | none | none | none | C10H11NClF | 199.655 | 0.76 |
| 1000303-67-2 | none | none | none | C6H8N2O | 124.143 | 2.717 |
| 1000000-13-4 | high | high | high | C21H28O12 | 472.441 | -0.17986 |
| 100-49-2 | none | none | none | C7H14O | 114.187 | -9.3679 |
| 100-39-0 | high | high | none | C7H7Br | 171.037 | -7.8241 |
| 100021-84-9 | high | high | high | H3O4P.C18H36O2.C2H8N2 | 284.482 | -25.216 |
| 100-25-4 | none | none | none | C6H4N2O4 | 168.108 | -7.74 |
| 1000269-66-8 | none | none | none | C12H20N4 | 220.319 | 0.5423 |
| 10001-52-2 | high | high | none | C11H10N6O3S | 306.305 | 6.7202 |
| 1000018-40-5 | low | high | none | C11H16N2O2S | 240.326 | 1.4856 |
| 100-55-0 | none | none | none | C6H7NO | 109.128 | -1.9045 |
| 100027-33-6 | none | none | none | I.C21H27N2O | 323.458 | 3.6949 |
| 100-58-3 | none | none | none | Br.C6H5Mg | 101.411 | -2.3575 |
| 100010-99-9 | none | none | none | C11H24O2 | 188.31 | -23.185 |
| 100008-84-2 | none | none | none | C22H14N2O2 | 338.365 | 3.1859 |
| 1000339-28-5 | none | none | none | C14H8N2OBrCl | 335.588 | -0.59356 |
2 Click to Load Molecule - (2,3-Difluorophenyl)[5-(1,3-dioxolan-2-yl)thiophen-2-yl]methanone
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