Chemical : (2,5-Dichlorophenyl){3-[(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)methyl]phenyl}methanone
Casrn : 898762-25-9 |
MolName : (2,5-Dichlorophenyl){3-[(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)methyl]phenyl}methanone |
MolecularFormula : C21H21NO3Cl2 |
Smiles : O=C(c1cc(CN(CC2)CCC22OCCO2)ccc1)c(cc(cc1)Cl)c1Cl |
InChI : InChI=1S/C21H21Cl2NO3/c22-17-4-5-19(23)18(13-17)20(25)16-3-1-2-15(12-16)14-24-8-6-21(7-9-24)26-10-11-27-21/h1-5,12-13H,6-11,14H2 |
InChIK : YEJWUWRFEPYAGM-UHFFFAOYSA-N |
CanonicalSyTyLFy : 735fea97d07c7ef3 |
TotalMolweight : 406.308 |
Molweight : 406.308 |
MonoisotopicMass : 405.089848 |
CLogP : 3.9109 |
CLogS : -5.344 |
H Acceptors : 4 |
TotalSurfaceArea : 291.64 |
Relative PSA : 0.12546 |
PolarSurfaceArea : 38.77 |
Druglikeness : -1.9183 |
Mutagenic : none |
Tumorigenic : high |
Reproductive Effective : high |
Irritant : none |
Nasty Functions : |
Shape Index : 0.55556 |
Molecula Flexibility : 0.4856 |
Molecular Complexity : 0.79048 |
Fragments : 1 |
Non HAtoms : 27 |
NonCHAtoms : 6 |
Electronegative Atoms : 6 |
Rotatable Bond : 4 |
Rings Closures : 4 |
Small Rings : 4 |
Aromatic Rings : 2 |
Aromatic Atoms : 12 |
Sp3Atoms : 11 |
Symmetricatoms : 4 |
Amines : 1 |
AlkylAmines : 1 |
BasicNitrogens : 1 |
StereoCon : |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 100027-90-5 | high | high | none | C20H26N2Cl2.HCl.HCl | 365.346 | 4.1664 |
| 1000017-92-4 | none | none | none | C6H4NBr2Cl | 285.366 | -3.6 |
| 10002-37-6 | none | none | none | C9H16N2O | 168.239 | -3.8085 |
| 1000198-76-4 | none | none | none | C11H12NF3 | 215.217 | -5.8988 |
| 100011-01-6 | none | none | none | C9H18O2 | 158.24 | -2.3462 |
| 1000018-49-4 | none | none | none | C14H19NO5S | 313.373 | 2.5797 |
| 1000-50-6 | none | none | high | C6H15ClSi | 150.724 | -84.768 |
| 100-73-2 | high | none | none | C6H8O2 | 112.128 | -6.3422 |
| 1000018-52-9 | none | none | none | C11H12N2O2S2 | 268.36 | 1.3179 |
| 1000-30-2 | none | none | high | C9H16O | 140.225 | -7.4662 |
| 100-61-8 | high | none | none | C7H9N | 107.155 | -0.23765 |
| 100-47-0 | high | none | high | C7H5N | 103.124 | -6.0498 |
| 100-77-6 | none | none | none | C6H4N2Cl.Cl | 139.565 | -4.1248 |
| 100-06-1 | none | none | none | C9H10O2 | 150.176 | -1.6836 |
| 1000018-26-7 | none | none | none | C16H23NO3 | 277.363 | -15.052 |
| 100-99-2 | none | none | low | C12H27Al | 198.328 | -22.009 |
| 100009-92-5 | none | none | none | C20H23NO4 | 341.406 | 4.6216 |
| 100010-21-7 | none | none | none | C14H21NO | 219.327 | -4.2999 |
| 100031-76-3 | none | none | none | C30H44NO8P | 577.652 | -46.719 |
| 100017-22-9 | high | high | high | C5H8O2 | 100.117 | -8.1063 |
| 100-82-3 | none | none | none | C7H8NF | 125.146 | -3.4112 |
| 100-86-7 | none | none | none | C10H14O | 150.22 | -2.4187 |
| 100003-85-8 | high | high | none | C13H8N2OCl2S | 311.192 | 1.0858 |
| 1000058-38-7 | none | none | none | C11H12N2O2 | 204.228 | -4.6529 |
| 1000025-92-2 | none | none | none | C20H16N2O2 | 316.359 | -6.3825 |
| 1000339-51-4 | none | none | none | C7H4NO4F | 185.11 | -8.2861 |
| 1000018-50-7 | none | none | none | C13H16N2O4 | 264.28 | -7.3568 |
| 10000-51-8 | none | none | none | C14H15NO3 | 245.277 | 0.10503 |
| 100004-81-7 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
| 1000000-13-4 | high | high | high | C21H28O12 | 472.441 | -0.17986 |
| 100010-00-2 | none | none | none | C20H23NO5 | 357.405 | -3.7157 |
| 1000-41-5 | none | none | low | C10H18O | 154.252 | -9.05 |
| 100022-13-7 | none | none | none | HCl.C20H21NO4 | 339.39 | 2.3133 |
| 10003-94-8 | none | none | none | C9H16N2O18P4 | 564.118 | -31.509 |
| 1000017-93-5 | none | none | none | C8H5N2O2Cl | 196.593 | 2.9136 |
| 100-83-4 | high | none | low | C7H6O2 | 122.123 | -4.1407 |
| 1000-46-0 | none | none | none | C7H18Ge | 174.83 | -4.6976 |
| 10002-97-8 | none | none | none | C18H30O2 | 278.434 | 0.24997 |
| 100020-83-5 | none | none | low | C7H11O3B | 153.972 | -20.814 |
| 1000339-54-7 | none | none | none | C9H7O2F3 | 204.147 | -11.176 |
| 100-01-6 | none | none | none | C6H6N2O2 | 138.126 | -7.2389 |
| 017257-81-7 | none | none | none | C6H10O2 | 114.143 | 0.9106 |
| 100-59-4 | none | none | none | Cl.C6H5Mg | 101.411 | -2.3575 |
| 1000018-40-5 | low | high | none | C11H16N2O2S | 240.326 | 1.4856 |
| 1000-36-8 | none | none | none | C11H25O3P | 236.29 | -27.011 |
| 100031-98-9 | none | none | high | C12H29O4F3Si4 | 406.696 | -100.78 |
| 100007-55-4 | none | none | none | C35H39O19 | 763.676 | -1.2907 |
| 100-50-5 | none | none | high | C7H10O | 110.155 | -9.6048 |
| 100-89-0 | none | none | low | C18H36O6B2 | 370.1 | -16.157 |
| 1000289-40-6 | none | none | none | C7H4N2Br2S | 307.997 | -2.2608 |
| 100032-79-9 | none | high | none | C6H6N3O2Br.HCl | 232.037 | -11.653 |
| 100021-84-9 | high | high | high | H3O4P.C18H36O2.C2H8N2 | 284.482 | -25.216 |
| 100005-01-4 | none | none | high | C8H21BrSSi2 | 285.397 | -52.815 |
| 100003-81-4 | high | high | none | C8H7N2OClS | 214.676 | 1.4208 |
| 1000339-33-2 | none | none | none | C10H11NClF | 199.655 | 0.76 |
| 100008-36-4 | none | none | none | C17H22O2 | 258.36 | -5.6379 |
| 100-64-1 | high | high | none | C6H11NO | 113.159 | -6.4182 |
| 1000339-23-0 | none | none | none | C6H5N2O2Br | 217.022 | -3.3311 |
| 1000018-10-9 | none | none | none | C7H8N2OBr2 | 295.962 | -5.2121 |
| 1000-84-6 | none | none | high | C4H9NO | 87.1215 | -6.3779 |
2 Click to Load Molecule - (2,5-Dichlorophenyl){3-[(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)methyl]phenyl}methanone
| spacefill | wire | ball&stick | Iso-vdw | Opaque | Dot Surface| Dot Surface| Mep | Translucent | Spin | Label On| Off |
|