Chemical : (2-Benzo[1,3]dioxol-5-yl-phenyl)-(4-dimethylaminophenyl)-methanone
Casrn : 878555-13-6 |
MolName : (2-Benzo[1,3]dioxol-5-yl-phenyl)-(4-dimethylaminophenyl)-methanone |
MolecularFormula : C22H19NO3 |
Smiles : CN(C)c(cc1)ccc1C(c(cccc1)c1-c(cc1)cc2c1OCO2)=O |
InChI : InChI=1S/C22H19NO3/c1-23(2)17-10-7-15(8-11-17)22(24)19-6-4-3-5-18(19)16-9-12-20-21(13-16)26-14-25-20/h3-13H,14H2,1-2H3 |
InChIK : GVCUFZZSDJEFAV-UHFFFAOYSA-N |
CanonicalSyTyLFy : 8f0074c3c7a3fe14 |
TotalMolweight : 345.397 |
Molweight : 345.397 |
MonoisotopicMass : 345.136494 |
CLogP : 4.4566 |
CLogS : -6.549 |
H Acceptors : 4 |
TotalSurfaceArea : 265.61 |
Relative PSA : 0.13776 |
PolarSurfaceArea : 38.77 |
Druglikeness : 0.685 |
Mutagenic : high |
Tumorigenic : high |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : |
Shape Index : 0.53846 |
Molecula Flexibility : 0.4755 |
Molecular Complexity : 0.8024 |
Fragments : 1 |
Non HAtoms : 26 |
NonCHAtoms : 4 |
Electronegative Atoms : 4 |
Rotatable Bond : 4 |
Rings Closures : 4 |
Small Rings : 4 |
Aromatic Rings : 3 |
Aromatic Atoms : 18 |
Sp3Atoms : 5 |
Symmetricatoms : 3 |
Amines : 1 |
Aromatic Amines : 1 |
StereoCon : |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 100-39-0 | high | high | none | C7H7Br | 171.037 | -7.8241 |
| 100008-89-7 | none | none | none | C11H10N4O3 | 246.225 | -1.8465 |
| 1000-44-8 | high | high | low | C7H7Cl | 126.586 | -8.5908 |
| 100003-81-4 | high | high | none | C8H7N2OClS | 214.676 | 1.4208 |
| 100021-82-7 | none | none | none | H3O4P.C18H38N2O | 298.513 | -22.282 |
| 100-56-1 | high | low | low | C6H5ClHg | 313.149 | -2.3575 |
| 100-87-8 | none | none | none | C7H8O3S | 172.204 | -10.732 |
| 100007-54-3 | none | none | none | C28H30O13 | 574.533 | -1.9839 |
| 1000339-28-5 | none | none | none | C14H8N2OBrCl | 335.588 | -0.59356 |
| 1000018-21-2 | none | none | none | C17H25N3O6S | 399.467 | -41.344 |
| 100009-01-6 | none | none | none | C15H13N3O3 | 283.286 | -2.3895 |
| 100-85-6 | none | none | none | HO.C10H16N | 150.244 | -2.6575 |
| 10001-08-8 | none | none | high | C11H22N2O | 198.309 | -3.1037 |
| 100-12-9 | none | none | none | C8H9NO2 | 151.164 | -7.7443 |
| 1000018-39-2 | high | high | low | C13H20N2O2S | 268.38 | 1.9315 |
| 100-49-2 | none | none | none | C7H14O | 114.187 | -9.3679 |
| 100022-13-7 | none | none | none | HCl.C20H21NO4 | 339.39 | 2.3133 |
| 100-69-6 | none | none | none | C7H7N | 105.14 | -4.4598 |
| 1000-91-5 | none | none | high | C5H14OSi | 118.251 | -35.679 |
| 100007-87-2 | none | none | none | C16H9N2OBr | 325.164 | 0.88714 |
| 100031-76-3 | none | none | none | C30H44NO8P | 577.652 | -46.719 |
| 10003-73-3 | none | none | none | HCl.C7H10N2 | 122.17 | -2.0712 |
| 10002-97-8 | none | none | none | C18H30O2 | 278.434 | 0.24997 |
| 100-79-8 | none | low | none | C6H12O3 | 132.158 | -9.8672 |
| 1000018-40-5 | low | high | none | C11H16N2O2S | 240.326 | 1.4856 |
| 1000017-94-6 | none | none | none | C8H5N2O2Cl | 196.593 | 2.9136 |
| 1000160-75-7 | none | none | low | C14H17O2BS | 260.164 | -20.35 |
| 1000018-51-8 | none | none | none | C10H10N2O2S2 | 254.333 | 1.3137 |
| 1000-43-7 | high | high | high | C8H18Cl2Si | 213.223 | -31.848 |
| 100-27-6 | low | none | none | C8H9NO3 | 167.163 | -9.2735 |
| 100005-12-7 | none | none | low | C11H10NCl | 191.66 | 2.2675 |
| 1000339-25-2 | none | none | none | C14H8N2OBrF | 319.133 | -1.9975 |
| 100010-99-9 | none | none | none | C11H24O2 | 188.31 | -23.185 |
| 1000-63-1 | none | none | high | C8H18O | 130.23 | -19.78 |
| 1000017-97-9 | none | none | none | C10H11N3O2 | 205.216 | -1.3937 |
| 100031-92-3 | none | none | high | C10H30OSi4 | 278.691 | -53.619 |
| 100-53-8 | none | high | high | C7H8S | 124.207 | -6.3177 |
| 10-13-2009 | none | none | none | C15H14O5 | 274.271 | -1.4702 |
| 100013-07-8 | none | none | none | C18H32B.Li | 259.263 | -11.013 |
| 100-74-3 | high | none | high | C6H13NO | 115.175 | 3.7593 |
| 100-13-0 | none | none | low | C8H7NO2 | 149.149 | -10.212 |
| 100-23-2 | none | high | none | C8H10N2O2 | 166.179 | -5.0759 |
| 100020-94-8 | high | none | low | C12H17OCl | 212.719 | -11.962 |
| 10001-13-5 | none | none | high | C12H22N2O | 210.32 | 3.9217 |
| 1000339-27-4 | none | none | none | C14H8N3O3Br | 346.14 | -5.8142 |
| 1000-41-5 | none | none | low | C10H18O | 154.252 | -9.05 |
| 1000068-24-5 | none | none | low | C13H15NO4BCl | 295.529 | -44.638 |
| 1000-23-3 | high | high | low | C4H6O4Cl2Sn | 307.704 | -8.6766 |
| 100021-47-4 | none | none | none | C13H17N5O6 | 339.307 | -2.7249 |
| 1000-77-7 | high | high | none | HCl.C6H15NO6S2 | 261.318 | 1.5333 |
| 1000018-23-4 | none | none | none | C12H17N3O3 | 251.285 | 2.8124 |
| 10001-46-4 | none | none | none | C9H11N3O3 | 209.204 | 1.9565 |
| 1000269-51-1 | none | none | none | C13H12NO4B | 257.052 | -12.285 |
| 1000339-13-8 | low | none | low | C7H10NO4ClS | 239.678 | -21.883 |
| 100-97-0 | high | high | high | C6H12N4 | 140.189 | 1.5849 |
| 100-99-2 | none | none | low | C12H27Al | 198.328 | -22.009 |
| 1000269-71-5 | none | none | high | C12H18N2O2 | 222.287 | -10.925 |
| 100-67-4 | none | none | none | K.C6H5O | 93.1047 | -2.2548 |
| 1000289-40-6 | none | none | none | C7H4N2Br2S | 307.997 | -2.2608 |
| 100-41-4 | high | high | high | C8H10 | 106.167 | -2.68 |
2 Click to Load Molecule - (2-Benzo[1,3]dioxol-5-yl-phenyl)-(4-dimethylaminophenyl)-methanone
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