Chemical : (2,3-Dimethylphenyl){3-[(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)methyl]phenyl}methanone
Casrn : 898761-81-4 |
MolName : (2,3-Dimethylphenyl){3-[(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)methyl]phenyl}methanone |
MolecularFormula : C23H27NO3 |
Smiles : Cc1cccc(C(c2cc(CN(CC3)CCC33OCCO3)ccc2)=O)c1C |
InChI : InChI=1S/C23H27NO3/c1-17-5-3-8-21(18(17)2)22(25)20-7-4-6-19(15-20)16-24-11-9-23(10-12-24)26-13-14-27-23/h3-8,15H,9-14,16H2,1-2H3 |
InChIK : BFERJBAFTPQAHB-UHFFFAOYSA-N |
CanonicalSyTyLFy : 2ab83e959f3beea5 |
TotalMolweight : 365.471 |
Molweight : 365.471 |
MonoisotopicMass : 365.199094 |
CLogP : 3.3867 |
CLogS : -4.56 |
H Acceptors : 4 |
TotalSurfaceArea : 285.32 |
Relative PSA : 0.12824 |
PolarSurfaceArea : 38.77 |
Druglikeness : -2.012 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : high |
Nasty Functions : |
Shape Index : 0.55556 |
Molecula Flexibility : 0.4856 |
Molecular Complexity : 0.75474 |
Fragments : 1 |
Non HAtoms : 27 |
NonCHAtoms : 4 |
Electronegative Atoms : 4 |
Rotatable Bond : 4 |
Rings Closures : 4 |
Small Rings : 4 |
Aromatic Rings : 2 |
Aromatic Atoms : 12 |
Sp3Atoms : 13 |
Symmetricatoms : 4 |
Amines : 1 |
AlkylAmines : 1 |
BasicNitrogens : 1 |
StereoCon : |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 1000018-70-1 | none | none | none | C15H18N2O6 | 322.316 | -6.5762 |
| 1000018-25-6 | none | none | none | C13H24N2O6S | 336.408 | -32.405 |
| 100-96-9 | high | none | none | C7H10N2O | 138.169 | -1.7412 |
| 10001-43-1 | none | none | none | C15H18N6O2 | 314.348 | 4.1828 |
| 100021-47-4 | none | none | none | C13H17N5O6 | 339.307 | -2.7249 |
| 100-53-8 | none | high | high | C7H8S | 124.207 | -6.3177 |
| 100-27-6 | low | none | none | C8H9NO3 | 167.163 | -9.2735 |
| 1000269-71-5 | none | none | high | C12H18N2O2 | 222.287 | -10.925 |
| 100021-85-0 | none | high | high | H3O4P.C16H32O2.C2H8N2 | 256.428 | -25.216 |
| 1000018-22-3 | none | none | none | C16H22N3O4Br | 400.272 | -33.051 |
| 100-15-2 | none | high | none | C7H8N2O2 | 152.153 | -5.7806 |
| 1000171-05-0 | none | none | none | C27H37O3P | 440.562 | -24.592 |
| 1000-77-7 | high | high | none | HCl.C6H15NO6S2 | 261.318 | 1.5333 |
| 1000018-49-4 | none | none | none | C14H19NO5S | 313.373 | 2.5797 |
| 100007-67-8 | high | none | low | C5H7OClF2 | 156.559 | -12.702 |
| 100020-94-8 | high | none | low | C12H17OCl | 212.719 | -11.962 |
| 1000018-56-3 | none | none | none | C7H4N3O2Br | 242.032 | -0.39052 |
| 100021-79-2 | none | high | high | C16H32O2.C2H8N2 | 256.428 | -25.216 |
| 1000000-13-4 | high | high | high | C21H28O12 | 472.441 | -0.17986 |
| 100008-89-7 | none | none | none | C11H10N4O3 | 246.225 | -1.8465 |
| 100-95-8 | none | none | none | Cl.C23H41N2O | 361.592 | -17.647 |
| 1000018-23-4 | none | none | none | C12H17N3O3 | 251.285 | 2.8124 |
| 100011-01-6 | none | none | none | C9H18O2 | 158.24 | -2.3462 |
| 100-07-2 | high | high | low | C8H7O2Cl | 170.595 | -10.49 |
| 100007-62-3 | none | none | high | C8H13NO | 139.197 | -8.1398 |
| 1000269-65-7 | none | none | none | C12H19N3 | 205.304 | 0.25629 |
| 100-16-3 | low | high | none | C6H7N3O2 | 153.141 | -9.8627 |
| 10003-73-3 | none | none | none | HCl.C7H10N2 | 122.17 | -2.0712 |
| 100005-01-4 | none | none | high | C8H21BrSSi2 | 285.397 | -52.815 |
| 1000018-07-4 | none | none | none | C14H13N3O | 239.277 | 1.9531 |
| 1000269-68-0 | none | none | none | C14H24N4 | 248.373 | 0.99367 |
| 100-21-0 | high | none | high | C8H6O4 | 166.132 | -1.8442 |
| 100008-84-2 | none | none | none | C22H14N2O2 | 338.365 | 3.1859 |
| 100-50-5 | none | none | high | C7H10O | 110.155 | -9.6048 |
| 100-94-7 | none | none | none | Cl.C16H20N | 226.342 | -1.9788 |
| 100007-57-6 | none | none | none | C72H113N19O24S6 | 1821.19 | -13.821 |
| 100-23-2 | none | high | none | C8H10N2O2 | 166.179 | -5.0759 |
| 100-25-4 | none | none | none | C6H4N2O4 | 168.108 | -7.74 |
| 1000018-58-5 | none | none | none | C6H4NBr2Cl | 285.366 | -3.6 |
| 10-13-2009 | none | none | none | C15H14O5 | 274.271 | -1.4702 |
| 100-77-6 | none | none | none | C6H4N2Cl.Cl | 139.565 | -4.1248 |
| 1000339-30-9 | none | none | none | C8H10N3Cl | 183.641 | 2.1 |
| 100020-95-9 | high | none | low | C12H17OCl | 212.719 | -11.962 |
| 1000269-67-9 | none | none | none | C13H22N4 | 234.346 | 0.99367 |
| 100010-02-4 | none | none | none | C14H23NO | 221.343 | -6.1109 |
| 100-40-3 | none | none | high | C8H12 | 108.183 | -9.1684 |
| 100-99-2 | none | none | low | C12H27Al | 198.328 | -22.009 |
| 100007-55-4 | none | none | none | C35H39O19 | 763.676 | -1.2907 |
| 100027-33-6 | none | none | none | I.C21H27N2O | 323.458 | 3.6949 |
| 1000296-70-7 | none | none | none | C19H27NO7S3 | 477.621 | 3.1322 |
| 100-32-3 | none | none | none | C12H8N2O4S2 | 308.338 | -7.3436 |
| 100003-81-4 | high | high | none | C8H7N2OClS | 214.676 | 1.4208 |
| 100009-92-5 | none | none | none | C20H23NO4 | 341.406 | 4.6216 |
| 100012-49-5 | none | none | none | C10H2O4Br4 | 505.738 | -8.4981 |
| 1000-70-0 | none | low | high | C7H18N2Si2 | 186.406 | -43.673 |
| 10003-69-7 | none | none | none | C10H14O8S4 | 390.477 | 0.2775 |
| 100010-99-9 | none | none | none | C11H24O2 | 188.31 | -23.185 |
| 100-29-8 | none | none | none | C8H9NO3 | 167.163 | -8.928 |
| 1000-16-4 | none | none | none | C13H30NO3P | 279.359 | -34.244 |
| 100-90-3 | none | none | none | C14H16N4O3S | 320.372 | 4.7301 |
2 Click to Load Molecule - (2,3-Dimethylphenyl){3-[(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)methyl]phenyl}methanone
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