Chemical : (2,5-Dichlorophenyl){4-[(thiomorpholin-4-yl)methyl]phenyl}methanone
Casrn : 898783-14-7 |
MolName : (2,5-Dichlorophenyl){4-[(thiomorpholin-4-yl)methyl]phenyl}methanone |
MolecularFormula : C18H17NOCl2S |
Smiles : O=C(c1ccc(CN2CCSCC2)cc1)c(cc(cc1)Cl)c1Cl |
InChI : InChI=1S/C18H17Cl2NOS/c19-15-5-6-17(20)16(11-15)18(22)14-3-1-13(2-4-14)12-21-7-9-23-10-8-21/h1-6,11H,7-10,12H2 |
InChIK : DBJVUKOOBVIUHF-UHFFFAOYSA-N |
CanonicalSyTyLFy : 1a8a85bef24fff2f |
TotalMolweight : 366.311 |
Molweight : 366.311 |
MonoisotopicMass : 365.040788 |
CLogP : 4.0004 |
CLogS : -5.455 |
H Acceptors : 2 |
TotalSurfaceArea : 264.7 |
Relative PSA : 0.12875 |
PolarSurfaceArea : 45.61 |
Druglikeness : 2.4866 |
Mutagenic : none |
Tumorigenic : high |
Reproductive Effective : high |
Irritant : none |
Nasty Functions : |
Shape Index : 0.6087 |
Molecula Flexibility : 0.53313 |
Molecular Complexity : 0.73783 |
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 : 4 |
Amines : 1 |
AlkylAmines : 1 |
BasicNitrogens : 1 |
StereoCon : |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 1000017-98-0 | none | none | none | C8H4N2O2BrCl | 275.489 | -2.5326 |
| 1000018-52-9 | none | none | none | C11H12N2O2S2 | 268.36 | 1.3179 |
| 100-46-9 | none | none | none | C7H9N | 107.155 | -2.0712 |
| 100-09-4 | none | none | none | C8H8O3 | 152.149 | -1.597 |
| 100031-92-3 | none | none | high | C10H30OSi4 | 278.691 | -53.619 |
| 1000-57-3 | high | none | low | C6H16SSn | 238.969 | -7.4261 |
| 1000339-36-5 | none | none | none | C16H19NO3S | 305.397 | -3.4866 |
| 100-65-2 | high | none | none | C6H7NO | 109.128 | -1.548 |
| 100-77-6 | none | none | none | C6H4N2Cl.Cl | 139.565 | -4.1248 |
| 100-52-7 | high | high | high | C7H6O | 106.124 | -4.225 |
| 100021-79-2 | none | high | high | C16H32O2.C2H8N2 | 256.428 | -25.216 |
| 1000160-75-7 | none | none | low | C14H17O2BS | 260.164 | -20.35 |
| 100-19-6 | none | none | none | C8H7NO3 | 165.148 | -7.0365 |
| 1000-40-4 | high | none | low | C10H24S2Sn | 327.143 | -7.0269 |
| 100-81-2 | none | none | none | C8H11N | 121.182 | -2.1005 |
| 100-58-3 | none | none | none | Br.C6H5Mg | 101.411 | -2.3575 |
| 100032-79-9 | none | high | none | C6H6N3O2Br.HCl | 232.037 | -11.653 |
| 100005-79-6 | none | none | none | C12H9NS | 199.276 | -2.6106 |
| 100-05-0 | none | none | none | Cl.C6H4N3O2 | 150.117 | -9.1371 |
| 1000018-51-8 | none | none | none | C10H10N2O2S2 | 254.333 | 1.3137 |
| 100-41-4 | high | high | high | C8H10 | 106.167 | -2.68 |
| 1000018-39-2 | high | high | low | C13H20N2O2S | 268.38 | 1.9315 |
| 1000120-98-8 | high | none | high | C230H305N67O122P19S19 | 7158.06 | -20.81 |
| 1000339-25-2 | none | none | none | C14H8N2OBrF | 319.133 | -1.9975 |
| 100-89-0 | none | none | low | C18H36O6B2 | 370.1 | -16.157 |
| 100-10-7 | none | high | high | C9H11NO | 149.192 | -1.8715 |
| 100-99-2 | none | none | low | C12H27Al | 198.328 | -22.009 |
| 100-45-8 | none | none | high | C7H9N | 107.155 | -10.018 |
| 10001-82-8 | none | none | none | C24H26N4O5S | 482.559 | 9.4242 |
| 100019-40-7 | none | none | none | C14H15NO3 | 245.277 | -1.947 |
| 100-32-3 | none | none | none | C12H8N2O4S2 | 308.338 | -7.3436 |
| 100010-02-4 | none | none | none | C14H23NO | 221.343 | -6.1109 |
| 1000-16-4 | none | none | none | C13H30NO3P | 279.359 | -34.244 |
| 10002-97-8 | none | none | none | C18H30O2 | 278.434 | 0.24997 |
| 1000068-26-7 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |
| 100031-88-7 | none | none | high | C10H30O3Si4 | 310.689 | -53.619 |
| 1000-82-4 | low | high | high | C2H6N2O2 | 90.0816 | 0.41759 |
| 100004-78-2 | none | none | none | C16H11NO2 | 249.268 | -1.5746 |
| 10002-30-9 | none | none | none | C12H9NOS | 215.275 | 0.083087 |
| 1000068-24-5 | none | none | low | C13H15NO4BCl | 295.529 | -44.638 |
| 1000018-71-2 | none | none | high | C14H19N3O4 | 293.322 | -2.5213 |
| 100-49-2 | none | none | none | C7H14O | 114.187 | -9.3679 |
| 100004-54-4 | none | high | none | C4H8Te | 183.708 | -3.9699 |
| 100011-00-5 | none | none | none | C15H24O2 | 236.354 | -18.044 |
| 100021-82-7 | none | none | none | H3O4P.C18H38N2O | 298.513 | -22.282 |
| 100-54-9 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 100-48-1 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 1000018-10-9 | none | none | none | C7H8N2OBr2 | 295.962 | -5.2121 |
| 1000-91-5 | none | none | high | C5H14OSi | 118.251 | -35.679 |
| 100031-76-3 | none | none | none | C30H44NO8P | 577.652 | -46.719 |
| 100004-81-7 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
| 100-50-5 | none | none | high | C7H10O | 110.155 | -9.6048 |
| 100004-79-3 | none | none | none | C13H11NO2 | 213.235 | -1.5864 |
| 100-69-6 | none | none | none | C7H7N | 105.14 | -4.4598 |
| 1000269-67-9 | none | none | none | C13H22N4 | 234.346 | 0.99367 |
| 1000339-22-9 | none | none | none | C8H5NO4F2 | 217.127 | -8.0943 |
| 100-76-5 | none | none | high | C7H13N | 111.187 | 3.5517 |
| 1000339-24-1 | none | none | none | C7H4NOF | 137.113 | -7.3916 |
| 100-04-9 | none | high | none | Cl.C8H10N3 | 148.188 | -2.0275 |
| 100-20-9 | high | none | low | C8H4O2Cl2 | 203.024 | -10.706 |
2 Click to Load Molecule - (2,5-Dichlorophenyl){4-[(thiomorpholin-4-yl)methyl]phenyl}methanone
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