Chemical : (2,5-Dimethoxy-4-methylphenyl)methyl heptafluorobutanoate
Casrn : 87461-70-9 |
MolName : (2,5-Dimethoxy-4-methylphenyl)methyl heptafluorobutanoate |
MolecularFormula : C14H13O4F7 |
Smiles : Cc1cc(OC)c(COC(C(C(C(F)(F)F)(F)F)(F)F)=O)cc1OC |
InChI : InChI=1S/C14H13F7O4/c1-7-4-10(24-3)8(5-9(7)23-2)6-25-11(22)12(15,16)13(17,18)14(19,20)21/h4-5H,6H2,1-3H3 |
InChIK : WEXLBUFFVNBXFC-UHFFFAOYSA-N |
CanonicalSyTyLFy : 88d159a955c0fc08 |
TotalMolweight : 378.239 |
Molweight : 378.239 |
MonoisotopicMass : 378.070206 |
CLogP : 3.6531 |
CLogS : -4.466 |
H Acceptors : 4 |
TotalSurfaceArea : 247.23 |
Relative PSA : 0.17409 |
PolarSurfaceArea : 44.76 |
Druglikeness : -101.21 |
Mutagenic : high |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : low |
Nasty Functions : |
Shape Index : 0.48 |
Molecula Flexibility : 0.54279 |
Molecular Complexity : 0.79818 |
Fragments : 1 |
Non HAtoms : 25 |
NonCHAtoms : 11 |
Electronegative Atoms : 11 |
Rotatable Bond : 8 |
Rings Closures : 1 |
Small Rings : 1 |
Aromatic Rings : 1 |
Aromatic Atoms : 6 |
Sp3Atoms : 10 |
Symmetricatoms : 4 |
StereoCon : |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 1000018-22-3 | none | none | none | C16H22N3O4Br | 400.272 | -33.051 |
| 1000068-23-4 | none | low | none | C14H18NO5B | 291.11 | -44.603 |
| 100033-12-3 | none | none | none | C11H10N3O2Br | 296.123 | -13.354 |
| 1000339-30-9 | none | none | none | C8H10N3Cl | 183.641 | 2.1 |
| 100-83-4 | high | none | low | C7H6O2 | 122.123 | -4.1407 |
| 100-95-8 | none | none | none | Cl.C23H41N2O | 361.592 | -17.647 |
| 100-19-6 | none | none | none | C8H7NO3 | 165.148 | -7.0365 |
| 100-16-3 | low | high | none | C6H7N3O2 | 153.141 | -9.8627 |
| 1000-22-2 | low | high | low | C6H14O2FPS | 200.213 | -11.052 |
| 1000018-06-3 | none | none | none | C8H8N3Br | 226.077 | 0.34749 |
| 1000068-24-5 | none | none | low | C13H15NO4BCl | 295.529 | -44.638 |
| 100-71-0 | none | none | none | C7H9N | 107.155 | -2.2725 |
| 100-54-9 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 100-51-6 | high | high | high | C7H8O | 108.14 | -2.2456 |
| 100-76-5 | none | none | high | C7H13N | 111.187 | 3.5517 |
| 1000339-33-2 | none | none | none | C10H11NClF | 199.655 | 0.76 |
| 100021-79-2 | none | high | high | C16H32O2.C2H8N2 | 256.428 | -25.216 |
| 1000-05-1 | none | none | high | C8H26O3Si4 | 282.635 | -83.299 |
| 10002-37-6 | none | none | none | C9H16N2O | 168.239 | -3.8085 |
| 1000269-51-1 | none | none | none | C13H12NO4B | 257.052 | -12.285 |
| 100-41-4 | high | high | high | C8H10 | 106.167 | -2.68 |
| 100-17-4 | none | none | none | C7H7NO3 | 153.137 | -7.2945 |
| 1000018-26-7 | none | none | none | C16H23NO3 | 277.363 | -15.052 |
| 100028-43-1 | none | none | none | Br.C21H35N2 | 315.523 | -2.5218 |
| 100033-28-1 | low | none | high | C6H9N7 | 179.186 | -2.3035 |
| 100-39-0 | high | high | none | C7H7Br | 171.037 | -7.8241 |
| 1000-77-7 | high | high | none | HCl.C6H15NO6S2 | 261.318 | 1.5333 |
| 100-06-1 | none | none | none | C9H10O2 | 150.176 | -1.6836 |
| 1000017-92-4 | none | none | none | C6H4NBr2Cl | 285.366 | -3.6 |
| 1000018-71-2 | none | none | high | C14H19N3O4 | 293.322 | -2.5213 |
| 100010-99-9 | none | none | none | C11H24O2 | 188.31 | -23.185 |
| 1000018-10-9 | none | none | none | C7H8N2OBr2 | 295.962 | -5.2121 |
| 1000025-93-3 | none | none | none | C20H17NO4 | 335.358 | -1.6731 |
| 1000-43-7 | high | high | high | C8H18Cl2Si | 213.223 | -31.848 |
| 1000284-35-4 | none | none | high | C16H24O4 | 280.363 | -11.936 |
| 1000018-59-6 | none | none | low | C10H15O2BrS | 279.197 | -14.078 |
| 1000339-34-3 | none | none | none | C11H12N3OBr | 282.14 | -5.9074 |
| 1000279-69-5 | none | none | none | C20H19N2O3ClS | 402.901 | 5.7907 |
| 100-07-2 | high | high | low | C8H7O2Cl | 170.595 | -10.49 |
| 1000-82-4 | low | high | high | C2H6N2O2 | 90.0816 | 0.41759 |
| 10000-42-7 | high | high | low | C20H18N4O3 | 362.388 | -5.7793 |
| 100-55-0 | none | none | none | C6H7NO | 109.128 | -1.9045 |
| 1000018-50-7 | none | none | none | C13H16N2O4 | 264.28 | -7.3568 |
| 1000-68-6 | none | none | none | C3H9NO3S2 | 171.24 | -3.0843 |
| 100009-23-2 | none | none | high | C17H22 | 226.362 | -9.7346 |
| 100-05-0 | none | none | none | Cl.C6H4N3O2 | 150.117 | -9.1371 |
| 100-70-9 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 100-96-9 | high | none | none | C7H10N2O | 138.169 | -1.7412 |
| 10001-43-1 | none | none | none | C15H18N6O2 | 314.348 | 4.1828 |
| 1000296-71-8 | none | none | high | C19H27NO8S3 | 493.62 | -2.9952 |
| 1000339-13-8 | low | none | low | C7H10NO4ClS | 239.678 | -21.883 |
| 100-32-3 | none | none | none | C12H8N2O4S2 | 308.338 | -7.3436 |
| 100-77-6 | none | none | none | C6H4N2Cl.Cl | 139.565 | -4.1248 |
| 100-52-7 | high | high | high | C7H6O | 106.124 | -4.225 |
| 100007-54-3 | none | none | none | C28H30O13 | 574.533 | -1.9839 |
| 1000-90-4 | none | none | none | Zn.C4H7OS2.C4H7OS2 | 135.231 | -2.7683 |
| 1000017-98-0 | none | none | none | C8H4N2O2BrCl | 275.489 | -2.5326 |
| 100021-84-9 | high | high | high | H3O4P.C18H36O2.C2H8N2 | 284.482 | -25.216 |
| 100027-90-5 | high | high | none | C20H26N2Cl2.HCl.HCl | 365.346 | 4.1664 |
| 100-46-9 | none | none | none | C7H9N | 107.155 | -2.0712 |