Chemical : (1-Ethylpyrrolidin-3-yl)methyl methoxy(diphenyl)acetate--hydrogen chloride (1/1)
Casrn : 12-7-3043 |
MolName : (1-Ethylpyrrolidin-3-yl)methyl methoxy(diphenyl)acetate--hydrogen chloride (1/1) |
MolecularFormula : HCl.C22H27NO3 |
Smiles : CCN1CC(COC(C(c2ccccc2)(c2ccccc2)OC)=O)CC1.Cl |
InChI : InChI=1S/C22H27NO3.ClH/c1-3-23-15-14-18(16-23)17-26-21(24)22(25-2,19-10-6-4-7-11-19)20-12-8-5-9-13-20;/h4-13,18H,3,14-17H2,1-2H3;1H/t18-;/m0./s1 |
InChIK : QPFHOJVKZNHXJK-FERBBOLQSA-N |
CanonicalSyTyLFy : 1b3d722fdde329ca |
TotalMolweight : 389.921 |
Molweight : 353.46 |
MonoisotopicMass : 353.199094 |
CLogP : 3.0409 |
CLogS : -2.86 |
H Acceptors : 4 |
TotalSurfaceArea : 283.8 |
Relative PSA : 0.12893 |
PolarSurfaceArea : 38.77 |
Druglikeness : 4.8119 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : |
Shape Index : 0.5 |
Molecula Flexibility : 0.48772 |
Molecular Complexity : 0.72768 |
Fragments : 2 |
Non HAtoms : 26 |
NonCHAtoms : 4 |
Electronegative Atoms : 4 |
StereoCenters : 1 |
Rotatable Bond : 8 |
Rings Closures : 3 |
Small Rings : 3 |
Aromatic Rings : 2 |
Aromatic Atoms : 12 |
Sp3Atoms : 12 |
Symmetricatoms : 8 |
Amines : 1 |
AlkylAmines : 1 |
BasicNitrogens : 1 |
StereoCon : racemate |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 1000018-22-3 | none | none | none | C16H22N3O4Br | 400.272 | -33.051 |
| 100-59-4 | none | none | none | Cl.C6H5Mg | 101.411 | -2.3575 |
| 100-10-7 | none | high | high | C9H11NO | 149.192 | -1.8715 |
| 1000339-25-2 | none | none | none | C14H8N2OBrF | 319.133 | -1.9975 |
| 100032-79-9 | none | high | none | C6H6N3O2Br.HCl | 232.037 | -11.653 |
| 1000010-11-6 | none | none | none | C28H44N2O2 | 440.669 | -21.689 |
| 100-85-6 | none | none | none | HO.C10H16N | 150.244 | -2.6575 |
| 100-89-0 | none | none | low | C18H36O6B2 | 370.1 | -16.157 |
| 100009-23-2 | none | none | high | C17H22 | 226.362 | -9.7346 |
| 1000-46-0 | none | none | none | C7H18Ge | 174.83 | -4.6976 |
| 1000058-38-7 | none | none | none | C11H12N2O2 | 204.228 | -4.6529 |
| 100005-01-4 | none | none | high | C8H21BrSSi2 | 285.397 | -52.815 |
| 100021-82-7 | none | none | none | H3O4P.C18H38N2O | 298.513 | -22.282 |
| 100-73-2 | high | none | none | C6H8O2 | 112.128 | -6.3422 |
| 1000-43-7 | high | high | high | C8H18Cl2Si | 213.223 | -31.848 |
| 1000017-98-0 | none | none | none | C8H4N2O2BrCl | 275.489 | -2.5326 |
| 100-38-9 | none | none | high | C6H15NS | 133.258 | 0.17671 |
| 100-58-3 | none | none | none | Br.C6H5Mg | 101.411 | -2.3575 |
| 100018-96-0 | high | high | none | C20H39O2I | 438.428 | -31.232 |
| 1000171-05-0 | none | none | none | C27H37O3P | 440.562 | -24.592 |
| 100004-93-1 | none | high | none | C16H11NO2 | 249.268 | -1.5746 |
| 1000339-52-5 | none | none | none | C7H3N2O2F | 166.111 | -12.761 |
| 100004-95-3 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
| 100-91-4 | none | none | high | C17H25NO3 | 291.39 | 3.3475 |
| 100008-90-0 | none | none | none | C12H11N3O3 | 245.237 | -1.9187 |
| 100-97-0 | high | high | high | C6H12N4 | 140.189 | 1.5849 |
| 100-09-4 | none | none | none | C8H8O3 | 152.149 | -1.597 |
| 1000284-53-6 | none | none | high | C18H36O2 | 284.482 | -15.583 |
| 100-57-2 | high | low | low | C6H6OHg | 294.703 | -2.3891 |
| 1000-87-9 | none | none | none | C7H12 | 96.1723 | -2.6557 |
| 100017-22-9 | high | high | high | C5H8O2 | 100.117 | -8.1063 |
| 1000339-24-1 | none | none | none | C7H4NOF | 137.113 | -7.3916 |
| 100-52-7 | high | high | high | C7H6O | 106.124 | -4.225 |
| 100-06-1 | none | none | none | C9H10O2 | 150.176 | -1.6836 |
| 100-69-6 | none | none | none | C7H7N | 105.14 | -4.4598 |
| 1000-68-6 | none | none | none | C3H9NO3S2 | 171.24 | -3.0843 |
| 100-79-8 | none | low | none | C6H12O3 | 132.158 | -9.8672 |
| 100-21-0 | high | none | high | C8H6O4 | 166.132 | -1.8442 |
| 1000-91-5 | none | none | high | C5H14OSi | 118.251 | -35.679 |
| 1000068-42-7 | none | none | none | C10H11NO3BrFS | 324.169 | -2.2263 |
| 100007-54-3 | none | none | none | C28H30O13 | 574.533 | -1.9839 |
| 100016-73-7 | high | high | high | C6H5OCl.C10H16O.CH2O | 152.236 | -3.7075 |
| 1000018-13-2 | none | none | none | C11H14NO2Br | 272.141 | -5.4951 |
| 100-56-1 | high | low | low | C6H5ClHg | 313.149 | -2.3575 |
| 100019-40-7 | none | none | none | C14H15NO3 | 245.277 | -1.947 |
| 100033-59-8 | none | none | none | C8H16N2 | 140.229 | 0.9406 |
| 1000-78-8 | high | low | none | C11H24N2 | 184.326 | -10.254 |
| 100-83-4 | high | none | low | C7H6O2 | 122.123 | -4.1407 |
| 1000339-22-9 | none | none | none | C8H5NO4F2 | 217.127 | -8.0943 |
| 100-44-7 | high | high | none | C7H7Cl | 126.586 | -2.365 |
| 100023-32-3 | high | high | none | CH3O4S.C20H19N2O | 303.384 | 0.7545 |
| 1000018-70-1 | none | none | none | C15H18N2O6 | 322.316 | -6.5762 |
| 1000339-30-9 | none | none | none | C8H10N3Cl | 183.641 | 2.1 |
| 10-13-2009 | none | none | none | C15H14O5 | 274.271 | -1.4702 |
| 1000-57-3 | high | none | low | C6H16SSn | 238.969 | -7.4261 |
| 1000339-55-8 | none | none | none | C9H7O2F3 | 204.147 | -12.197 |
| 100-45-8 | none | none | high | C7H9N | 107.155 | -10.018 |
| 100003-81-4 | high | high | none | C8H7N2OClS | 214.676 | 1.4208 |
| 100002-29-7 | none | none | none | C12H18N2O3 | 238.286 | 2.8956 |
| 100012-67-7 | high | high | high | C12H12O5 | 236.222 | -19.846 |
2 Click to Load Molecule - (1-Ethylpyrrolidin-3-yl)methyl methoxy(diphenyl)acetate--hydrogen chloride (1/1)
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