Chemical : (1-Methylpiperidin-3-yl)methyl (4-chlorophenoxy)acetate--hydrogen chloride (1/1)
Casrn : 80842-07-5 |
MolName : (1-Methylpiperidin-3-yl)methyl (4-chlorophenoxy)acetate--hydrogen chloride (1/1) |
MolecularFormula : C15H20NO3Cl.HCl |
Smiles : CN1CC(COC(COc(cc2)ccc2Cl)=O)CCC1.Cl |
InChI : InChI=1S/C15H20ClNO3.ClH/c1-17-8-2-3-12(9-17)10-20-15(18)11-19-14-6-4-13(16)5-7-14;/h4-7,12H,2-3,8-11H2,1H3;1H/t12-;/m0./s1 |
InChIK : JHJOZTMFSDMYCE-YDALLXLXSA-N |
CanonicalSyTyLFy : ee29fa49eee54df6 |
TotalMolweight : 334.242 |
Molweight : 297.781 |
MonoisotopicMass : 297.113171 |
CLogP : 2.4493 |
CLogS : -2.512 |
H Acceptors : 4 |
TotalSurfaceArea : 230.55 |
Relative PSA : 0.15871 |
PolarSurfaceArea : 38.77 |
Druglikeness : 4.1022 |
Mutagenic : low |
Tumorigenic : none |
Reproductive Effective : high |
Irritant : none |
Nasty Functions : |
Shape Index : 0.7 |
Molecula Flexibility : 0.4525 |
Molecular Complexity : 0.61292 |
Fragments : 2 |
Non HAtoms : 20 |
NonCHAtoms : 5 |
Electronegative Atoms : 5 |
StereoCenters : 1 |
Rotatable Bond : 6 |
Rings Closures : 2 |
Small Rings : 2 |
Aromatic Rings : 1 |
Aromatic Atoms : 6 |
Sp3Atoms : 11 |
Symmetricatoms : 2 |
Amines : 1 |
AlkylAmines : 1 |
BasicNitrogens : 1 |
StereoCon : racemate |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 100-93-6 | high | high | high | C19H18N2O2S | 338.43 | -12.848 |
| 100007-62-3 | none | none | high | C8H13NO | 139.197 | -8.1398 |
| 100007-57-6 | none | none | none | C72H113N19O24S6 | 1821.19 | -13.821 |
| 100-89-0 | none | none | low | C18H36O6B2 | 370.1 | -16.157 |
| 100007-67-8 | high | none | low | C5H7OClF2 | 156.559 | -12.702 |
| 1000018-26-7 | none | none | none | C16H23NO3 | 277.363 | -15.052 |
| 1000010-11-6 | none | none | none | C28H44N2O2 | 440.669 | -21.689 |
| 100021-85-0 | none | high | high | H3O4P.C16H32O2.C2H8N2 | 256.428 | -25.216 |
| 10003-67-5 | none | none | none | C33H62O6 | 554.849 | -22.973 |
| 100004-92-0 | none | none | none | C16H11NO2 | 249.268 | -1.5746 |
| 100007-87-2 | none | none | none | C16H9N2OBr | 325.164 | 0.88714 |
| 1000-82-4 | low | high | high | C2H6N2O2 | 90.0816 | 0.41759 |
| 1000303-67-2 | none | none | none | C6H8N2O | 124.143 | 2.717 |
| 1000018-58-5 | none | none | none | C6H4NBr2Cl | 285.366 | -3.6 |
| 1000018-59-6 | none | none | low | C10H15O2BrS | 279.197 | -14.078 |
| 100005-12-7 | none | none | low | C11H10NCl | 191.66 | 2.2675 |
| 1000339-13-8 | low | none | low | C7H10NO4ClS | 239.678 | -21.883 |
| 1000339-25-2 | none | none | none | C14H8N2OBrF | 319.133 | -1.9975 |
| 1000018-23-4 | none | none | none | C12H17N3O3 | 251.285 | 2.8124 |
| 100-86-7 | none | none | none | C10H14O | 150.22 | -2.4187 |
| 1000018-56-3 | none | none | none | C7H4N3O2Br | 242.032 | -0.39052 |
| 1000018-40-5 | low | high | none | C11H16N2O2S | 240.326 | 1.4856 |
| 100004-94-2 | none | none | none | C13H11NO2 | 213.235 | -1.5864 |
| 100017-22-9 | high | high | high | C5H8O2 | 100.117 | -8.1063 |
| 1000152-84-0 | none | none | none | C6H2NBr2F3 | 304.891 | -10.75 |
| 100012-67-7 | high | high | high | C12H12O5 | 236.222 | -19.846 |
| 1000018-44-9 | none | none | none | C13H16N2O5 | 280.279 | -2.3885 |
| 1000160-96-2 | none | none | none | C24H28N2O3.C2H4O2 | 392.497 | 1.9926 |
| 100-40-3 | none | none | high | C8H12 | 108.183 | -9.1684 |
| 100-18-5 | none | none | none | C12H18 | 162.275 | -2.5088 |
| 100010-99-9 | none | none | none | C11H24O2 | 188.31 | -23.185 |
| 10003-73-3 | none | none | none | HCl.C7H10N2 | 122.17 | -2.0712 |
| 100028-43-1 | none | none | none | Br.C21H35N2 | 315.523 | -2.5218 |
| 100008-36-4 | none | none | none | C17H22O2 | 258.36 | -5.6379 |
| 1000018-70-1 | none | none | none | C15H18N2O6 | 322.316 | -6.5762 |
| 100-81-2 | none | none | none | C8H11N | 121.182 | -2.1005 |
| 10000-51-8 | none | none | none | C14H15NO3 | 245.277 | 0.10503 |
| 100-14-1 | high | high | low | C7H6NO2Cl | 171.583 | -7.5061 |
| 100019-40-7 | none | none | none | C14H15NO3 | 245.277 | -1.947 |
| 100004-80-6 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
| 100004-79-3 | none | none | none | C13H11NO2 | 213.235 | -1.5864 |
| 10001-43-1 | none | none | none | C15H18N6O2 | 314.348 | 4.1828 |
| 1000025-59-1 | none | none | none | C14H11O3Cl | 262.691 | -1.449 |
| 1000017-92-4 | none | none | none | C6H4NBr2Cl | 285.366 | -3.6 |
| 100022-13-7 | none | none | none | HCl.C20H21NO4 | 339.39 | 2.3133 |
| 1000269-71-5 | none | none | high | C12H18N2O2 | 222.287 | -10.925 |
| 10001-52-2 | high | high | none | C11H10N6O3S | 306.305 | 6.7202 |
| 1000304-40-4 | none | none | none | C11H17NO | 179.262 | 2.2651 |
| 10000-20-1 | none | low | high | C12H32N2Si2 | 260.572 | -64.51 |
| 100-48-1 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 1000-78-8 | high | low | none | C11H24N2 | 184.326 | -10.254 |
| 100-28-7 | high | low | low | C7H4N2O3 | 164.12 | -21.552 |
| 1000018-25-6 | none | none | none | C13H24N2O6S | 336.408 | -32.405 |
| 100012-49-5 | none | none | none | C10H2O4Br4 | 505.738 | -8.4981 |
| 100-21-0 | high | none | high | C8H6O4 | 166.132 | -1.8442 |
| 1000-57-3 | high | none | low | C6H16SSn | 238.969 | -7.4261 |
| 100004-78-2 | none | none | none | C16H11NO2 | 249.268 | -1.5746 |
| 10002-97-8 | none | none | none | C18H30O2 | 278.434 | 0.24997 |
| 100005-01-4 | none | none | high | C8H21BrSSi2 | 285.397 | -52.815 |
| 100003-85-8 | high | high | none | C13H8N2OCl2S | 311.192 | 1.0858 |
2 Click to Load Molecule - (1-Methylpiperidin-3-yl)methyl (4-chlorophenoxy)acetate--hydrogen chloride (1/1)
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