Chemical : (2-Ethyl-1-benzofuran-3-yl)-N-methylmethanaminium
Casrn : 91639-76-8 |
MolName : (2-Ethyl-1-benzofuran-3-yl)-N-methylmethanaminium |
MolecularFormula : C12H16NO |
Smiles : CCc1c(C[NH2+]C)c(cccc2)c2o1 |
InChI : InChI=1S/C12H15NO/c1-3-11-10(8-13-2)9-6-4-5-7-12(9)14-11/h4-7,13H,3,8H2,1-2H3/p+1 |
InChIK : WSXGLBZFVZWEQP-UHFFFAOYSA-O |
CanonicalSyTyLFy : 632d78f836098485 |
TotalMolweight : 190.265 |
Molweight : 190.265 |
MonoisotopicMass : 190.123189 |
CLogP : 1.0564 |
CLogS : -3.178 |
H Acceptors : 2 |
H Donors : 1 |
TotalSurfaceArea : 157.33 |
Relative PSA : 0.13888 |
PolarSurfaceArea : 29.75 |
Druglikeness : -0.83053 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : |
Shape Index : 0.57143 |
Molecula Flexibility : 0.3459 |
Molecular Complexity : 0.75547 |
Fragments : 1 |
Non HAtoms : 14 |
NonCHAtoms : 2 |
Electronegative Atoms : 2 |
Rotatable Bond : 3 |
Rings Closures : 2 |
Small Rings : 2 |
Aromatic Rings : 2 |
Aromatic Atoms : 9 |
Sp3Atoms : 5 |
Amines : 1 |
AlkylAmines : 1 |
BasicNitrogens : 1 |
StereoCon : |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 10000-42-7 | high | high | low | C20H18N4O3 | 362.388 | -5.7793 |
| 100004-93-1 | none | high | none | C16H11NO2 | 249.268 | -1.5746 |
| 10000-20-1 | none | low | high | C12H32N2Si2 | 260.572 | -64.51 |
| 10001-52-2 | high | high | none | C11H10N6O3S | 306.305 | 6.7202 |
| 1000018-25-6 | none | none | none | C13H24N2O6S | 336.408 | -32.405 |
| 100008-84-2 | none | none | none | C22H14N2O2 | 338.365 | 3.1859 |
| 1000339-23-0 | none | none | none | C6H5N2O2Br | 217.022 | -3.3311 |
| 100031-88-7 | none | none | high | C10H30O3Si4 | 310.689 | -53.619 |
| 100-32-3 | none | none | none | C12H8N2O4S2 | 308.338 | -7.3436 |
| 100-68-5 | none | none | none | C7H8S | 124.207 | -1.735 |
| 1000-30-2 | none | none | high | C9H16O | 140.225 | -7.4662 |
| 100007-40-7 | none | none | none | C31H42N4O7 | 582.695 | -0.42167 |
| 100-58-3 | none | none | none | Br.C6H5Mg | 101.411 | -2.3575 |
| 100010-99-9 | none | none | none | C11H24O2 | 188.31 | -23.185 |
| 100033-59-8 | none | none | none | C8H16N2 | 140.229 | 0.9406 |
| 1000-83-5 | low | high | high | C2H6N2OS | 106.149 | -2.264 |
| 100002-29-7 | none | none | none | C12H18N2O3 | 238.286 | 2.8956 |
| 100-02-7 | none | none | none | C6H5NO3 | 139.11 | -7.5665 |
| 1000017-98-0 | none | none | none | C8H4N2O2BrCl | 275.489 | -2.5326 |
| 100-12-9 | none | none | none | C8H9NO2 | 151.164 | -7.7443 |
| 100020-83-5 | none | none | low | C7H11O3B | 153.972 | -20.814 |
| 1000017-92-4 | none | none | none | C6H4NBr2Cl | 285.366 | -3.6 |
| 1000018-48-3 | none | none | none | C12H15NO4S | 269.32 | 1.5148 |
| 100021-46-3 | none | none | none | C9H11NO2 | 165.191 | -3.1955 |
| 1000-69-7 | high | none | low | C7H18SSn | 252.996 | -9.6969 |
| 1000339-24-1 | none | none | none | C7H4NOF | 137.113 | -7.3916 |
| 100023-32-3 | high | high | none | CH3O4S.C20H19N2O | 303.384 | 0.7545 |
| 100-26-5 | none | none | none | C7H5NO4 | 167.12 | -1.5746 |
| 1000339-55-8 | none | none | none | C9H7O2F3 | 204.147 | -12.197 |
| 100009-23-2 | none | none | high | C17H22 | 226.362 | -9.7346 |
| 1000-90-4 | none | none | none | Zn.C4H7OS2.C4H7OS2 | 135.231 | -2.7683 |
| 100032-79-9 | none | high | none | C6H6N3O2Br.HCl | 232.037 | -11.653 |
| 100-41-4 | high | high | high | C8H10 | 106.167 | -2.68 |
| 100-92-5 | none | none | none | C11H17N | 163.263 | 1.1672 |
| 10002-97-8 | none | none | none | C18H30O2 | 278.434 | 0.24997 |
| 1000339-54-7 | none | none | none | C9H7O2F3 | 204.147 | -11.176 |
| 100-79-8 | none | low | none | C6H12O3 | 132.158 | -9.8672 |
| 1000160-97-3 | none | none | none | C24H28N2O3.C11H8O3 | 392.497 | 1.9926 |
| 10001-43-1 | none | none | none | C15H18N6O2 | 314.348 | 4.1828 |
| 10-35-5 | none | none | none | C4H6O2BrF | 184.992 | -23.473 |
| 100-82-3 | none | none | none | C7H8NF | 125.146 | -3.4112 |
| 100-13-0 | none | none | low | C8H7NO2 | 149.149 | -10.212 |
| 100-44-7 | high | high | none | C7H7Cl | 126.586 | -2.365 |
| 100021-81-6 | none | none | none | H3O4P.C20H42N2O | 326.566 | -22.282 |
| 1000018-13-2 | none | none | none | C11H14NO2Br | 272.141 | -5.4951 |
| 100-33-4 | none | none | none | C19H24N4O2 | 340.426 | -7.2784 |
| 100-64-1 | high | high | none | C6H11NO | 113.159 | -6.4182 |
| 1000339-13-8 | low | none | low | C7H10NO4ClS | 239.678 | -21.883 |
| 100-04-9 | none | high | none | Cl.C8H10N3 | 148.188 | -2.0275 |
| 1000339-52-5 | none | none | none | C7H3N2O2F | 166.111 | -12.761 |
| 1000018-40-5 | low | high | none | C11H16N2O2S | 240.326 | 1.4856 |
| 1000018-10-9 | none | none | none | C7H8N2OBr2 | 295.962 | -5.2121 |
| 1000018-50-7 | none | none | none | C13H16N2O4 | 264.28 | -7.3568 |
| 100-63-0 | high | high | none | C6H8N2 | 108.144 | -4.3224 |
| 100018-96-0 | high | high | none | C20H39O2I | 438.428 | -31.232 |
| 1000018-71-2 | none | none | high | C14H19N3O4 | 293.322 | -2.5213 |
| 1000339-31-0 | none | none | high | C12H16NCl | 209.719 | 0.65299 |
| 10003-69-7 | none | none | none | C10H14O8S4 | 390.477 | 0.2775 |
| 100017-22-9 | high | high | high | C5H8O2 | 100.117 | -8.1063 |
| 10003-94-8 | none | none | none | C9H16N2O18P4 | 564.118 | -31.509 |