Chemical : (1-Methylpyrrolidin-2-yl)methyl butoxy(diphenyl)acetate--hydrogen chloride (1/1)
Casrn : 6-9-3043 |
MolName : (1-Methylpyrrolidin-2-yl)methyl butoxy(diphenyl)acetate--hydrogen chloride (1/1) |
MolecularFormula : HCl.C24H31NO3 |
Smiles : CCCCOC(C(OCC1N(C)CCC1)=O)(c1ccccc1)c1ccccc1.Cl |
InChI : InChI=1S/C24H31NO3.ClH/c1-3-4-18-28-24(20-12-7-5-8-13-20,21-14-9-6-10-15-21)23(26)27-19-22-16-11-17-25(22)2;/h5-10,12-15,22H,3-4,11,16-19H2,1-2H3;1H/t22-;/m1./s1 |
InChIK : LMZAZNPGRNNGHF-VZYDHVRKSA-N |
CanonicalSyTyLFy : 933f9b31173f4978 |
TotalMolweight : 417.975 |
Molweight : 381.514 |
MonoisotopicMass : 381.230394 |
CLogP : 4.0051 |
CLogS : -3.618 |
H Acceptors : 4 |
TotalSurfaceArea : 311.32 |
Relative PSA : 0.11753 |
PolarSurfaceArea : 38.77 |
Druglikeness : -0.62038 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : high |
Nasty Functions : |
Shape Index : 0.42857 |
Molecula Flexibility : 0.48505 |
Molecular Complexity : 0.75255 |
Fragments : 2 |
Non HAtoms : 28 |
NonCHAtoms : 4 |
Electronegative Atoms : 4 |
StereoCenters : 1 |
Rotatable Bond : 10 |
Rings Closures : 3 |
Small Rings : 3 |
Aromatic Rings : 2 |
Aromatic Atoms : 12 |
Sp3Atoms : 14 |
Symmetricatoms : 8 |
Amines : 1 |
AlkylAmines : 1 |
BasicNitrogens : 1 |
StereoCon : racemate |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 100-49-2 | none | none | none | C7H14O | 114.187 | -9.3679 |
| 1000018-50-7 | none | none | none | C13H16N2O4 | 264.28 | -7.3568 |
| 1000269-67-9 | none | none | none | C13H22N4 | 234.346 | 0.99367 |
| 100-40-3 | none | none | high | C8H12 | 108.183 | -9.1684 |
| 100-61-8 | high | none | none | C7H9N | 107.155 | -0.23765 |
| 1000-46-0 | none | none | none | C7H18Ge | 174.83 | -4.6976 |
| 10-35-5 | none | none | none | C4H6O2BrF | 184.992 | -23.473 |
| 100005-01-4 | none | none | high | C8H21BrSSi2 | 285.397 | -52.815 |
| 100007-87-2 | none | none | none | C16H9N2OBr | 325.164 | 0.88714 |
| 1000-40-4 | high | none | low | C10H24S2Sn | 327.143 | -7.0269 |
| 100019-64-5 | none | none | none | C9H10N2O7FP | 308.157 | -34.083 |
| 100020-94-8 | high | none | low | C12H17OCl | 212.719 | -11.962 |
| 100009-88-9 | none | none | none | C18H45N7 | 359.604 | -4.1108 |
| 1000-23-3 | high | high | low | C4H6O4Cl2Sn | 307.704 | -8.6766 |
| 1000335-27-2 | none | none | none | C10H15N4OCl | 242.709 | 0.81574 |
| 10-18-2004 | none | none | none | C6H8OS2 | 160.261 | -3.1913 |
| 10002-30-9 | none | none | none | C12H9NOS | 215.275 | 0.083087 |
| 100-01-6 | none | none | none | C6H6N2O2 | 138.126 | -7.2389 |
| 100003-81-4 | high | high | none | C8H7N2OClS | 214.676 | 1.4208 |
| 100-87-8 | none | none | none | C7H8O3S | 172.204 | -10.732 |
| 100011-01-6 | none | none | none | C9H18O2 | 158.24 | -2.3462 |
| 100-51-6 | high | high | high | C7H8O | 108.14 | -2.2456 |
| 1000018-39-2 | high | high | low | C13H20N2O2S | 268.38 | 1.9315 |
| 1000339-51-4 | none | none | none | C7H4NO4F | 185.11 | -8.2861 |
| 100-68-5 | none | none | none | C7H8S | 124.207 | -1.735 |
| 1000018-40-5 | low | high | none | C11H16N2O2S | 240.326 | 1.4856 |
| 100-52-7 | high | high | high | C7H6O | 106.124 | -4.225 |
| 10003-42-6 | none | none | none | C11H11NO4 | 221.211 | -4.7046 |
| 100-95-8 | none | none | none | Cl.C23H41N2O | 361.592 | -17.647 |
| 1000-56-2 | none | none | none | C3H7O4S.Na | 139.151 | -6.9141 |
| 1000-90-4 | none | none | none | Zn.C4H7OS2.C4H7OS2 | 135.231 | -2.7683 |
| 100033-59-8 | none | none | none | C8H16N2 | 140.229 | 0.9406 |
| 1000198-76-4 | none | none | none | C11H12NF3 | 215.217 | -5.8988 |
| 10001-43-1 | none | none | none | C15H18N6O2 | 314.348 | 4.1828 |
| 1000018-49-4 | none | none | none | C14H19NO5S | 313.373 | 2.5797 |
| 100005-12-7 | none | none | low | C11H10NCl | 191.66 | 2.2675 |
| 100010-99-9 | none | none | none | C11H24O2 | 188.31 | -23.185 |
| 100007-55-4 | none | none | none | C35H39O19 | 763.676 | -1.2907 |
| 100-97-0 | high | high | high | C6H12N4 | 140.189 | 1.5849 |
| 10001-51-1 | none | none | none | C9H18N2O | 170.255 | 5.9677 |
| 017257-81-7 | none | none | none | C6H10O2 | 114.143 | 0.9106 |
| 100-13-0 | none | none | low | C8H7NO2 | 149.149 | -10.212 |
| 1000339-29-6 | none | none | none | C14H15N2OBr | 307.19 | -5.8756 |
| 100005-68-3 | none | none | none | C13H12O4 | 232.234 | -4.9451 |
| 100031-92-3 | none | none | high | C10H30OSi4 | 278.691 | -53.619 |
| 1000296-71-8 | none | none | high | C19H27NO8S3 | 493.62 | -2.9952 |
| 1000018-44-9 | none | none | none | C13H16N2O5 | 280.279 | -2.3885 |
| 1000339-31-0 | none | none | high | C12H16NCl | 209.719 | 0.65299 |
| 100012-67-7 | high | high | high | C12H12O5 | 236.222 | -19.846 |
| 100020-95-9 | high | none | low | C12H17OCl | 212.719 | -11.962 |
| 100-33-4 | none | none | none | C19H24N4O2 | 340.426 | -7.2784 |
| 100-45-8 | none | none | high | C7H9N | 107.155 | -10.018 |
| 100-53-8 | none | high | high | C7H8S | 124.207 | -6.3177 |
| 100-29-8 | none | none | none | C8H9NO3 | 167.163 | -8.928 |
| 100009-99-2 | low | high | none | C21H25NO4 | 355.433 | 2.9337 |
| 1000018-70-1 | none | none | none | C15H18N2O6 | 322.316 | -6.5762 |
| 1000017-93-5 | none | none | none | C8H5N2O2Cl | 196.593 | 2.9136 |
| 1000269-65-7 | none | none | none | C12H19N3 | 205.304 | 0.25629 |
| 100-99-2 | none | none | low | C12H27Al | 198.328 | -22.009 |
| 1000018-71-2 | none | none | high | C14H19N3O4 | 293.322 | -2.5213 |
2 Click to Load Molecule - (1-Methylpyrrolidin-2-yl)methyl butoxy(diphenyl)acetate--hydrogen chloride (1/1)
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