Chemical : (2-Benzoylethyl)trimethylammonium
Casrn : 24472-88-6 |
MolName : (2-Benzoylethyl)trimethylammonium |
MolecularFormula : C12H18NO |
Smiles : C[N+](C)(C)CCC(c1ccccc1)=O |
InChI : InChI=1S/C12H18NO/c1-13(2,3)10-9-12(14)11-7-5-4-6-8-11/h4-8H,9-10H2,1-3H3/q+1 |
InChIK : NCTDMVAFTYBEOP-UHFFFAOYSA-N |
CanonicalSyTyLFy : e2d3d50b6fe9a44d |
TotalMolweight : 192.281 |
Molweight : 192.281 |
MonoisotopicMass : 192.138839 |
CLogP : -1.6591 |
CLogS : -1.428 |
H Acceptors : 2 |
TotalSurfaceArea : 161.19 |
Relative PSA : 0.033625 |
PolarSurfaceArea : 17.07 |
Druglikeness : -1.1083 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : quart. ammonium |
Shape Index : 0.64286 |
Molecula Flexibility : 0.4964 |
Molecular Complexity : 0.46544 |
Fragments : 1 |
Non HAtoms : 14 |
NonCHAtoms : 2 |
Electronegative Atoms : 2 |
Rotatable Bond : 4 |
Rings Closures : 1 |
Small Rings : 1 |
Aromatic Rings : 1 |
Aromatic Atoms : 6 |
Sp3Atoms : 6 |
Symmetricatoms : 4 |
Amines : 1 |
AlkylAmines : 1 |
StereoCon : |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 100-26-5 | none | none | none | C7H5NO4 | 167.12 | -1.5746 |
| 1000018-39-2 | high | high | low | C13H20N2O2S | 268.38 | 1.9315 |
| 100-04-9 | none | high | none | Cl.C8H10N3 | 148.188 | -2.0275 |
| 10001-46-4 | none | none | none | C9H11N3O3 | 209.204 | 1.9565 |
| 100004-79-3 | none | none | none | C13H11NO2 | 213.235 | -1.5864 |
| 100027-27-8 | none | none | none | CH3I.C20H24N2 | 292.425 | 3.4994 |
| 100003-85-8 | high | high | none | C13H8N2OCl2S | 311.192 | 1.0858 |
| 100021-79-2 | none | high | high | C16H32O2.C2H8N2 | 256.428 | -25.216 |
| 100009-99-2 | low | high | none | C21H25NO4 | 355.433 | 2.9337 |
| 1000-44-8 | high | high | low | C7H7Cl | 126.586 | -8.5908 |
| 100-69-6 | none | none | none | C7H7N | 105.14 | -4.4598 |
| 100-38-9 | none | none | high | C6H15NS | 133.258 | 0.17671 |
| 1000339-32-1 | none | none | none | C11H14NF | 179.237 | 0.6275 |
| 100-20-9 | high | none | low | C8H4O2Cl2 | 203.024 | -10.706 |
| 1000304-40-4 | none | none | none | C11H17NO | 179.262 | 2.2651 |
| 100-32-3 | none | none | none | C12H8N2O4S2 | 308.338 | -7.3436 |
| 100-95-8 | none | none | none | Cl.C23H41N2O | 361.592 | -17.647 |
| 100-02-7 | none | none | none | C6H5NO3 | 139.11 | -7.5665 |
| 1000339-36-5 | none | none | none | C16H19NO3S | 305.397 | -3.4866 |
| 1000068-65-4 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |
| 100007-87-2 | none | none | none | C16H9N2OBr | 325.164 | 0.88714 |
| 1000018-24-5 | none | none | none | C12H18N4O3 | 266.3 | -0.33651 |
| 100-75-4 | high | high | high | C5H10N2O | 114.147 | -0.86877 |
| 100-62-9 | low | none | none | C7H7N | 105.14 | -1.1924 |
| 100003-81-4 | high | high | none | C8H7N2OClS | 214.676 | 1.4208 |
| 100-10-7 | none | high | high | C9H11NO | 149.192 | -1.8715 |
| 1000-46-0 | none | none | none | C7H18Ge | 174.83 | -4.6976 |
| 1000018-40-5 | low | high | none | C11H16N2O2S | 240.326 | 1.4856 |
| 10001-13-5 | none | none | high | C12H22N2O | 210.32 | 3.9217 |
| 10003-67-5 | none | none | none | C33H62O6 | 554.849 | -22.973 |
| 100-13-0 | none | none | low | C8H7NO2 | 149.149 | -10.212 |
| 1000017-93-5 | none | none | none | C8H5N2O2Cl | 196.593 | 2.9136 |
| 100-41-4 | high | high | high | C8H10 | 106.167 | -2.68 |
| 100004-94-2 | none | none | none | C13H11NO2 | 213.235 | -1.5864 |
| 1000339-52-5 | none | none | none | C7H3N2O2F | 166.111 | -12.761 |
| 1000296-70-7 | none | none | none | C19H27NO7S3 | 477.621 | 3.1322 |
| 1000339-27-4 | none | none | none | C14H8N3O3Br | 346.14 | -5.8142 |
| 100-27-6 | low | none | none | C8H9NO3 | 167.163 | -9.2735 |
| 1000018-48-3 | none | none | none | C12H15NO4S | 269.32 | 1.5148 |
| 100-01-6 | none | none | none | C6H6N2O2 | 138.126 | -7.2389 |
| 1000289-40-6 | none | none | none | C7H4N2Br2S | 307.997 | -2.2608 |
| 100001-06-7 | none | none | none | I.C20H28NO | 298.448 | -2.3411 |
| 1000068-25-6 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |
| 100020-95-9 | high | none | low | C12H17OCl | 212.719 | -11.962 |
| 1000269-68-0 | none | none | none | C14H24N4 | 248.373 | 0.99367 |
| 1000025-93-3 | none | none | none | C20H17NO4 | 335.358 | -1.6731 |
| 1000-77-7 | high | high | none | HCl.C6H15NO6S2 | 261.318 | 1.5333 |
| 100011-00-5 | none | none | none | C15H24O2 | 236.354 | -18.044 |
| 1000-63-1 | none | none | high | C8H18O | 130.23 | -19.78 |
| 100-87-8 | none | none | none | C7H8O3S | 172.204 | -10.732 |
| 1000-16-4 | none | none | none | C13H30NO3P | 279.359 | -34.244 |
| 1000-78-8 | high | low | none | C11H24N2 | 184.326 | -10.254 |
| 100-47-0 | high | none | high | C7H5N | 103.124 | -6.0498 |
| 100-96-9 | high | none | none | C7H10N2O | 138.169 | -1.7412 |
| 1000-83-5 | low | high | high | C2H6N2OS | 106.149 | -2.264 |
| 100004-81-7 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
| 100007-40-7 | none | none | none | C31H42N4O7 | 582.695 | -0.42167 |
| 1000284-53-6 | none | none | high | C18H36O2 | 284.482 | -15.583 |
| 100021-47-4 | none | none | none | C13H17N5O6 | 339.307 | -2.7249 |
| 100-61-8 | high | none | none | C7H9N | 107.155 | -0.23765 |