Chemical : (2-Methoxyphenyl){4-[(thiomorpholin-4-yl)methyl]phenyl}methanone
Casrn : 898782-31-5 |
MolName : (2-Methoxyphenyl){4-[(thiomorpholin-4-yl)methyl]phenyl}methanone |
MolecularFormula : C19H21NO2S |
Smiles : COc(cccc1)c1C(c1ccc(CN2CCSCC2)cc1)=O |
InChI : InChI=1S/C19H21NO2S/c1-22-18-5-3-2-4-17(18)19(21)16-8-6-15(7-9-16)14-20-10-12-23-13-11-20/h2-9H,10-14H2,1H3 |
InChIK : NJHJTXBJHUZCJG-UHFFFAOYSA-N |
CanonicalSyTyLFy : 9f8cb2f08178ee4 |
TotalMolweight : 327.447 |
Molweight : 327.447 |
MonoisotopicMass : 327.129299 |
CLogP : 2.7184 |
CLogS : -4.001 |
H Acceptors : 3 |
TotalSurfaceArea : 256.12 |
Relative PSA : 0.17211 |
PolarSurfaceArea : 54.84 |
Druglikeness : 2.4415 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : |
Shape Index : 0.6087 |
Molecula Flexibility : 0.52885 |
Molecular Complexity : 0.73945 |
Fragments : 1 |
Non HAtoms : 23 |
NonCHAtoms : 4 |
Electronegative Atoms : 4 |
Rotatable Bond : 5 |
Rings Closures : 3 |
Small Rings : 3 |
Aromatic Rings : 2 |
Aromatic Atoms : 12 |
Sp3Atoms : 9 |
Symmetricatoms : 4 |
Amines : 1 |
AlkylAmines : 1 |
BasicNitrogens : 1 |
StereoCon : |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 1000-70-0 | none | low | high | C7H18N2Si2 | 186.406 | -43.673 |
| 10003-73-3 | none | none | none | HCl.C7H10N2 | 122.17 | -2.0712 |
| 100-17-4 | none | none | none | C7H7NO3 | 153.137 | -7.2945 |
| 1000-86-8 | none | none | none | C7H12 | 96.1723 | -10.397 |
| 10000-51-8 | none | none | none | C14H15NO3 | 245.277 | 0.10503 |
| 1000058-38-7 | none | none | none | C11H12N2O2 | 204.228 | -4.6529 |
| 100033-28-1 | low | none | high | C6H9N7 | 179.186 | -2.3035 |
| 1000339-55-8 | none | none | none | C9H7O2F3 | 204.147 | -12.197 |
| 1000-84-6 | none | none | high | C4H9NO | 87.1215 | -6.3779 |
| 100-32-3 | none | none | none | C12H8N2O4S2 | 308.338 | -7.3436 |
| 100009-99-2 | low | high | none | C21H25NO4 | 355.433 | 2.9337 |
| 100-52-7 | high | high | high | C7H6O | 106.124 | -4.225 |
| 10003-95-9 | none | none | none | C10H18N2O17P4 | 562.146 | -25.989 |
| 100-53-8 | none | high | high | C7H8S | 124.207 | -6.3177 |
| 1000339-24-1 | none | none | none | C7H4NOF | 137.113 | -7.3916 |
| 100-51-6 | high | high | high | C7H8O | 108.14 | -2.2456 |
| 1000068-23-4 | none | low | none | C14H18NO5B | 291.11 | -44.603 |
| 100011-01-6 | none | none | none | C9H18O2 | 158.24 | -2.3462 |
| 100-64-1 | high | high | none | C6H11NO | 113.159 | -6.4182 |
| 100-38-9 | none | none | high | C6H15NS | 133.258 | 0.17671 |
| 1000160-75-7 | none | none | low | C14H17O2BS | 260.164 | -20.35 |
| 1000339-32-1 | none | none | none | C11H14NF | 179.237 | 0.6275 |
| 10002-37-6 | none | none | none | C9H16N2O | 168.239 | -3.8085 |
| 100007-62-3 | none | none | high | C8H13NO | 139.197 | -8.1398 |
| 100-59-4 | none | none | none | Cl.C6H5Mg | 101.411 | -2.3575 |
| 100004-95-3 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
| 1000068-25-6 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |
| 100-21-0 | high | none | high | C8H6O4 | 166.132 | -1.8442 |
| 100-13-0 | none | none | low | C8H7NO2 | 149.149 | -10.212 |
| 1000-91-5 | none | none | high | C5H14OSi | 118.251 | -35.679 |
| 1000171-05-0 | none | none | none | C27H37O3P | 440.562 | -24.592 |
| 1000269-51-1 | none | none | none | C13H12NO4B | 257.052 | -12.285 |
| 100-00-5 | none | none | none | C6H4NO2Cl | 157.556 | -7.4592 |
| 100010-00-2 | none | none | none | C20H23NO5 | 357.405 | -3.7157 |
| 10000-20-1 | none | low | high | C12H32N2Si2 | 260.572 | -64.51 |
| 100-73-2 | high | none | none | C6H8O2 | 112.128 | -6.3422 |
| 100027-90-5 | high | high | none | C20H26N2Cl2.HCl.HCl | 365.346 | 4.1664 |
| 100-25-4 | none | none | none | C6H4N2O4 | 168.108 | -7.74 |
| 100-26-5 | none | none | none | C7H5NO4 | 167.12 | -1.5746 |
| 100007-54-3 | none | none | none | C28H30O13 | 574.533 | -1.9839 |
| 1000-36-8 | none | none | none | C11H25O3P | 236.29 | -27.011 |
| 10-31-2001 | none | none | none | C21H28NO6P | 421.428 | -10.542 |
| 100018-96-0 | high | high | none | C20H39O2I | 438.428 | -31.232 |
| 100033-12-3 | none | none | none | C11H10N3O2Br | 296.123 | -13.354 |
| 1000018-06-3 | none | none | none | C8H8N3Br | 226.077 | 0.34749 |
| 100-54-9 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 1000018-10-9 | none | none | none | C7H8N2OBr2 | 295.962 | -5.2121 |
| 10003-69-7 | none | none | none | C10H14O8S4 | 390.477 | 0.2775 |
| 1000-56-2 | none | none | none | C3H7O4S.Na | 139.151 | -6.9141 |
| 1000339-51-4 | none | none | none | C7H4NO4F | 185.11 | -8.2861 |
| 100021-47-4 | none | none | none | C13H17N5O6 | 339.307 | -2.7249 |
| 10-00-4 | none | none | none | C28H34O8 | 498.57 | -4.8409 |
| 10001-51-1 | none | none | none | C9H18N2O | 170.255 | 5.9677 |
| 10-13-2009 | none | none | none | C15H14O5 | 274.271 | -1.4702 |
| 100-63-0 | high | high | none | C6H8N2 | 108.144 | -4.3224 |
| 1000198-80-0 | none | none | none | C11H14NF | 179.237 | -0.04876 |
| 100-23-2 | none | high | none | C8H10N2O2 | 166.179 | -5.0759 |
| 1000018-50-7 | none | none | none | C13H16N2O4 | 264.28 | -7.3568 |
| 100021-84-9 | high | high | high | H3O4P.C18H36O2.C2H8N2 | 284.482 | -25.216 |
| 100004-78-2 | none | none | none | C16H11NO2 | 249.268 | -1.5746 |
2 Click to Load Molecule - (2-Methoxyphenyl){4-[(thiomorpholin-4-yl)methyl]phenyl}methanone
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