Chemical : (2S)-1-(4-Nitrophenyl)-2-[(octadecyloxy)methyl]pyrrolidine
Casrn : 492994-37-3 |
MolName : (2S)-1-(4-Nitrophenyl)-2-[(octadecyloxy)methyl]pyrrolidine |
MolecularFormula : C29H50N2O3 |
Smiles : CCCCCCCCCCCCCCCCCCOC[C@H](CCC1)N1c(cc1)ccc1[N+]([O-])=O |
InChI : InChI=1S/C29H50N2O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-25-34-26-29-19-18-24-30(29)27-20-22-28(23-21-27)31(32)33/h20-23,29H,2-19,24-26H2,1H3/t29-/m0/s1 |
InChIK : HBARRGMTQFUPPW-LJAQVGFWSA-N |
CanonicalSyTyLFy : 8e92459913bcf54d |
TotalMolweight : 474.727 |
Molweight : 474.727 |
MonoisotopicMass : 474.382143 |
CLogP : 8.7316 |
CLogS : -7.417 |
H Acceptors : 5 |
TotalSurfaceArea : 417.45 |
Relative PSA : 0.10533 |
PolarSurfaceArea : 58.29 |
Druglikeness : -25.415 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : aromatic nitro |
Shape Index : 0.82353 |
Molecula Flexibility : 0.53573 |
Molecular Complexity : 0.70798 |
Fragments : 1 |
Non HAtoms : 34 |
NonCHAtoms : 5 |
Electronegative Atoms : 5 |
StereoCenters : 1 |
Rotatable Bond : 21 |
Rings Closures : 2 |
Small Rings : 2 |
Aromatic Rings : 1 |
Aromatic Atoms : 6 |
Sp3Atoms : 25 |
Symmetricatoms : 2 |
Amines : 1 |
Aromatic Amines : 1 |
AcidicOxygens : 1 |
StereoCon : this enantiomer |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 1000-67-5 | none | none | high | C4H9O4S.Na | 153.177 | -10.412 |
| 100021-85-0 | none | high | high | H3O4P.C16H32O2.C2H8N2 | 256.428 | -25.216 |
| 100003-85-8 | high | high | none | C13H8N2OCl2S | 311.192 | 1.0858 |
| 10001-08-8 | none | none | high | C11H22N2O | 198.309 | -3.1037 |
| 100005-12-7 | none | none | low | C11H10NCl | 191.66 | 2.2675 |
| 100008-89-7 | none | none | none | C11H10N4O3 | 246.225 | -1.8465 |
| 10000-42-7 | high | high | low | C20H18N4O3 | 362.388 | -5.7793 |
| 100019-40-7 | none | none | none | C14H15NO3 | 245.277 | -1.947 |
| 100-79-8 | none | low | none | C6H12O3 | 132.158 | -9.8672 |
| 100-70-9 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 100-55-0 | none | none | none | C6H7NO | 109.128 | -1.9045 |
| 100-94-7 | none | none | none | Cl.C16H20N | 226.342 | -1.9788 |
| 1000-28-8 | none | none | none | C6H3OF11 | 300.067 | -44.343 |
| 1000068-24-5 | none | none | low | C13H15NO4BCl | 295.529 | -44.638 |
| 100008-36-4 | none | none | none | C17H22O2 | 258.36 | -5.6379 |
| 100007-62-3 | none | none | high | C8H13NO | 139.197 | -8.1398 |
| 1000339-13-8 | low | none | low | C7H10NO4ClS | 239.678 | -21.883 |
| 100004-94-2 | none | none | none | C13H11NO2 | 213.235 | -1.5864 |
| 1000198-80-0 | none | none | none | C11H14NF | 179.237 | -0.04876 |
| 1000-87-9 | none | none | none | C7H12 | 96.1723 | -2.6557 |
| 100-69-6 | none | none | none | C7H7N | 105.14 | -4.4598 |
| 1000-57-3 | high | none | low | C6H16SSn | 238.969 | -7.4261 |
| 100010-00-2 | none | none | none | C20H23NO5 | 357.405 | -3.7157 |
| 100005-44-5 | high | none | low | C7H5O2ClS | 188.634 | -11.771 |
| 100016-73-7 | high | high | high | C6H5OCl.C10H16O.CH2O | 152.236 | -3.7075 |
| 1000339-34-3 | none | none | none | C11H12N3OBr | 282.14 | -5.9074 |
| 1000068-42-7 | none | none | none | C10H11NO3BrFS | 324.169 | -2.2263 |
| 1000296-71-8 | none | none | high | C19H27NO8S3 | 493.62 | -2.9952 |
| 100-09-4 | none | none | none | C8H8O3 | 152.149 | -1.597 |
| 100020-83-5 | none | none | low | C7H11O3B | 153.972 | -20.814 |
| 100-46-9 | none | none | none | C7H9N | 107.155 | -2.0712 |
| 1000018-70-1 | none | none | none | C15H18N2O6 | 322.316 | -6.5762 |
| 100-16-3 | low | high | none | C6H7N3O2 | 153.141 | -9.8627 |
| 10-31-2001 | none | none | none | C21H28NO6P | 421.428 | -10.542 |
| 1000-16-4 | none | none | none | C13H30NO3P | 279.359 | -34.244 |
| 100-19-6 | none | none | none | C8H7NO3 | 165.148 | -7.0365 |
| 100004-54-4 | none | high | none | C4H8Te | 183.708 | -3.9699 |
| 1000-86-8 | none | none | none | C7H12 | 96.1723 | -10.397 |
| 100-27-6 | low | none | none | C8H9NO3 | 167.163 | -9.2735 |
| 1000339-51-4 | none | none | none | C7H4NO4F | 185.11 | -8.2861 |
| 100010-21-7 | none | none | none | C14H21NO | 219.327 | -4.2999 |
| 100-93-6 | high | high | high | C19H18N2O2S | 338.43 | -12.848 |
| 100-81-2 | none | none | none | C8H11N | 121.182 | -2.1005 |
| 1000-43-7 | high | high | high | C8H18Cl2Si | 213.223 | -31.848 |
| 1000339-32-1 | none | none | none | C11H14NF | 179.237 | 0.6275 |
| 100-97-0 | high | high | high | C6H12N4 | 140.189 | 1.5849 |
| 100-32-3 | none | none | none | C12H8N2O4S2 | 308.338 | -7.3436 |
| 100-50-5 | none | none | high | C7H10O | 110.155 | -9.6048 |
| 1000018-48-3 | none | none | none | C12H15NO4S | 269.32 | 1.5148 |
| 1000018-51-8 | none | none | none | C10H10N2O2S2 | 254.333 | 1.3137 |
| 100-28-7 | high | low | low | C7H4N2O3 | 164.12 | -21.552 |
| 1000269-67-9 | none | none | none | C13H22N4 | 234.346 | 0.99367 |
| 100-26-5 | none | none | none | C7H5NO4 | 167.12 | -1.5746 |
| 1000018-52-9 | none | none | none | C11H12N2O2S2 | 268.36 | 1.3179 |
| 1000296-70-7 | none | none | none | C19H27NO7S3 | 477.621 | 3.1322 |
| 10002-30-9 | none | none | none | C12H9NOS | 215.275 | 0.083087 |
| 1000339-24-1 | none | none | none | C7H4NOF | 137.113 | -7.3916 |
| 100007-40-7 | none | none | none | C31H42N4O7 | 582.695 | -0.42167 |
| 100007-67-8 | high | none | low | C5H7OClF2 | 156.559 | -12.702 |
| 100-62-9 | low | none | none | C7H7N | 105.14 | -1.1924 |