Chemical : (2,4-Dichlorophenyl){2-[(morpholin-4-yl)methyl]phenyl}methanone
Casrn : 898751-01-4 |
MolName : (2,4-Dichlorophenyl){2-[(morpholin-4-yl)methyl]phenyl}methanone |
MolecularFormula : C18H17NO2Cl2 |
Smiles : O=C(c1c(CN2CCOCC2)cccc1)c(ccc(Cl)c1)c1Cl |
InChI : InChI=1S/C18H17Cl2NO2/c19-14-5-6-16(17(20)11-14)18(22)15-4-2-1-3-13(15)12-21-7-9-23-10-8-21/h1-6,11H,7-10,12H2 |
InChIK : LLIBJFIRZAGIMF-UHFFFAOYSA-N |
CanonicalSyTyLFy : c1fb5b27295afd73 |
TotalMolweight : 350.244 |
Molweight : 350.244 |
MonoisotopicMass : 349.063633 |
CLogP : 3.5935 |
CLogS : -4.769 |
H Acceptors : 3 |
TotalSurfaceArea : 257.21 |
Relative PSA : 0.10338 |
PolarSurfaceArea : 29.54 |
Druglikeness : 1.8305 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : |
Shape Index : 0.56522 |
Molecula Flexibility : 0.5359 |
Molecular Complexity : 0.78763 |
Fragments : 1 |
Non HAtoms : 23 |
NonCHAtoms : 5 |
Electronegative Atoms : 5 |
Rotatable Bond : 4 |
Rings Closures : 3 |
Small Rings : 3 |
Aromatic Rings : 2 |
Aromatic Atoms : 12 |
Sp3Atoms : 7 |
Symmetricatoms : 2 |
Amines : 1 |
AlkylAmines : 1 |
BasicNitrogens : 1 |
StereoCon : |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 1000-58-4 | high | high | high | C4H8Cl4Si | 226.006 | -54.611 |
| 100007-40-7 | none | none | none | C31H42N4O7 | 582.695 | -0.42167 |
| 100013-07-8 | none | none | none | C18H32B.Li | 259.263 | -11.013 |
| 100031-92-3 | none | none | high | C10H30OSi4 | 278.691 | -53.619 |
| 100-22-1 | high | high | none | C10H16N2 | 164.251 | 0.40939 |
| 100005-44-5 | high | none | low | C7H5O2ClS | 188.634 | -11.771 |
| 1000152-84-0 | none | none | none | C6H2NBr2F3 | 304.891 | -10.75 |
| 100-83-4 | high | none | low | C7H6O2 | 122.123 | -4.1407 |
| 100020-94-8 | high | none | low | C12H17OCl | 212.719 | -11.962 |
| 100010-00-2 | none | none | none | C20H23NO5 | 357.405 | -3.7157 |
| 100-20-9 | high | none | low | C8H4O2Cl2 | 203.024 | -10.706 |
| 100-77-6 | none | none | none | C6H4N2Cl.Cl | 139.565 | -4.1248 |
| 1000-36-8 | none | none | none | C11H25O3P | 236.29 | -27.011 |
| 100-91-4 | none | none | high | C17H25NO3 | 291.39 | 3.3475 |
| 100033-28-1 | low | none | high | C6H9N7 | 179.186 | -2.3035 |
| 100016-58-8 | none | high | none | C19H19NO5 | 341.362 | 1.8385 |
| 1000160-97-3 | none | none | none | C24H28N2O3.C11H8O3 | 392.497 | 1.9926 |
| 100-40-3 | none | none | high | C8H12 | 108.183 | -9.1684 |
| 1000166-63-1 | none | high | none | C20H23N8O2Br | 487.361 | -0.90793 |
| 100027-90-5 | high | high | none | C20H26N2Cl2.HCl.HCl | 365.346 | 4.1664 |
| 1000296-71-8 | none | none | high | C19H27NO8S3 | 493.62 | -2.9952 |
| 100008-36-4 | none | none | none | C17H22O2 | 258.36 | -5.6379 |
| 100-46-9 | none | none | none | C7H9N | 107.155 | -2.0712 |
| 100004-79-3 | none | none | none | C13H11NO2 | 213.235 | -1.5864 |
| 100-09-4 | none | none | none | C8H8O3 | 152.149 | -1.597 |
| 100-92-5 | none | none | none | C11H17N | 163.263 | 1.1672 |
| 100-10-7 | none | high | high | C9H11NO | 149.192 | -1.8715 |
| 100-62-9 | low | none | none | C7H7N | 105.14 | -1.1924 |
| 1000284-53-6 | none | none | high | C18H36O2 | 284.482 | -15.583 |
| 1000-63-1 | none | none | high | C8H18O | 130.23 | -19.78 |
| 1000025-93-3 | none | none | none | C20H17NO4 | 335.358 | -1.6731 |
| 10-35-5 | none | none | none | C4H6O2BrF | 184.992 | -23.473 |
| 100011-00-5 | none | none | none | C15H24O2 | 236.354 | -18.044 |
| 100012-67-7 | high | high | high | C12H12O5 | 236.222 | -19.846 |
| 1000018-22-3 | none | none | none | C16H22N3O4Br | 400.272 | -33.051 |
| 1000339-30-9 | none | none | none | C8H10N3Cl | 183.641 | 2.1 |
| 1000018-23-4 | none | none | none | C12H17N3O3 | 251.285 | 2.8124 |
| 1000068-25-6 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |
| 1000339-32-1 | none | none | none | C11H14NF | 179.237 | 0.6275 |
| 100021-46-3 | none | none | none | C9H11NO2 | 165.191 | -3.1955 |
| 100005-79-6 | none | none | none | C12H9NS | 199.276 | -2.6106 |
| 100003-85-8 | high | high | none | C13H8N2OCl2S | 311.192 | 1.0858 |
| 100031-88-7 | none | none | high | C10H30O3Si4 | 310.689 | -53.619 |
| 100011-01-6 | none | none | none | C9H18O2 | 158.24 | -2.3462 |
| 100017-22-9 | high | high | high | C5H8O2 | 100.117 | -8.1063 |
| 10-00-4 | none | none | none | C28H34O8 | 498.57 | -4.8409 |
| 1000017-93-5 | none | none | none | C8H5N2O2Cl | 196.593 | 2.9136 |
| 100033-12-3 | none | none | none | C11H10N3O2Br | 296.123 | -13.354 |
| 1000339-25-2 | none | none | none | C14H8N2OBrF | 319.133 | -1.9975 |
| 10000-51-8 | none | none | none | C14H15NO3 | 245.277 | 0.10503 |
| 100010-02-4 | none | none | none | C14H23NO | 221.343 | -6.1109 |
| 1000018-40-5 | low | high | none | C11H16N2O2S | 240.326 | 1.4856 |
| 1000339-54-7 | none | none | none | C9H7O2F3 | 204.147 | -11.176 |
| 1000018-21-2 | none | none | none | C17H25N3O6S | 399.467 | -41.344 |
| 100-05-0 | none | none | none | Cl.C6H4N3O2 | 150.117 | -9.1371 |
| 1000068-65-4 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |
| 1000269-71-5 | none | none | high | C12H18N2O2 | 222.287 | -10.925 |
| 1000-84-6 | none | none | high | C4H9NO | 87.1215 | -6.3779 |
| 100-70-9 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 100007-67-8 | high | none | low | C5H7OClF2 | 156.559 | -12.702 |