Chemical : (2E)-1-(4-Ethoxyphenyl)-2-(phenylimino)ethan-1-one
Casrn : 87723-28-2 |
MolName : (2E)-1-(4-Ethoxyphenyl)-2-(phenylimino)ethan-1-one |
MolecularFormula : C16H15NO2 |
Smiles : CCOc(cc1)ccc1C(/C=N/c1ccccc1)=O |
InChI : InChI=1S/C16H15NO2/c1-2-19-15-10-8-13(9-11-15)16(18)12-17-14-6-4-3-5-7-14/h3-12H,2H2,1H3 |
InChIK : KAKSVTULYOQJQA-UHFFFAOYSA-N |
CanonicalSyTyLFy : 654572998d627043 |
TotalMolweight : 253.3 |
Molweight : 253.3 |
MonoisotopicMass : 253.110279 |
CLogP : 2.1686 |
CLogS : -3.544 |
H Acceptors : 3 |
TotalSurfaceArea : 211.55 |
Relative PSA : 0.16332 |
PolarSurfaceArea : 38.66 |
Druglikeness : -1.2982 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : imine/hydrazone of aldehyde |
Shape Index : 0.73684 |
Molecula Flexibility : 0.53802 |
Molecular Complexity : 0.58491 |
Fragments : 1 |
Non HAtoms : 19 |
NonCHAtoms : 3 |
Electronegative Atoms : 3 |
Rotatable Bond : 5 |
Rings Closures : 2 |
Small Rings : 2 |
Aromatic Rings : 2 |
Aromatic Atoms : 12 |
Sp3Atoms : 3 |
Symmetricatoms : 4 |
StereoCon : |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 10-18-2004 | none | none | none | C6H8OS2 | 160.261 | -3.1913 |
| 1000303-67-2 | none | none | none | C6H8N2O | 124.143 | 2.717 |
| 1000-16-4 | none | none | none | C13H30NO3P | 279.359 | -34.244 |
| 10001-52-2 | high | high | none | C11H10N6O3S | 306.305 | 6.7202 |
| 1000018-52-9 | none | none | none | C11H12N2O2S2 | 268.36 | 1.3179 |
| 100-18-5 | none | none | none | C12H18 | 162.275 | -2.5088 |
| 100021-84-9 | high | high | high | H3O4P.C18H36O2.C2H8N2 | 284.482 | -25.216 |
| 1000152-84-0 | none | none | none | C6H2NBr2F3 | 304.891 | -10.75 |
| 017257-81-7 | none | none | none | C6H10O2 | 114.143 | 0.9106 |
| 1000017-97-9 | none | none | none | C10H11N3O2 | 205.216 | -1.3937 |
| 100012-67-7 | high | high | high | C12H12O5 | 236.222 | -19.846 |
| 100005-79-6 | none | none | none | C12H9NS | 199.276 | -2.6106 |
| 10003-69-7 | none | none | none | C10H14O8S4 | 390.477 | 0.2775 |
| 1000-28-8 | none | none | none | C6H3OF11 | 300.067 | -44.343 |
| 1000339-45-6 | none | none | high | C8H14O2F2 | 180.193 | -28.199 |
| 100004-94-2 | none | none | none | C13H11NO2 | 213.235 | -1.5864 |
| 10-13-2009 | none | none | none | C15H14O5 | 274.271 | -1.4702 |
| 100-67-4 | none | none | none | K.C6H5O | 93.1047 | -2.2548 |
| 1000339-26-3 | none | none | none | C14H7N2OBrCl2 | 370.033 | -0.59356 |
| 1000269-68-0 | none | none | none | C14H24N4 | 248.373 | 0.99367 |
| 1000058-38-7 | none | none | none | C11H12N2O2 | 204.228 | -4.6529 |
| 1000339-30-9 | none | none | none | C8H10N3Cl | 183.641 | 2.1 |
| 100-49-2 | none | none | none | C7H14O | 114.187 | -9.3679 |
| 100-10-7 | none | high | high | C9H11NO | 149.192 | -1.8715 |
| 100003-85-8 | high | high | none | C13H8N2OCl2S | 311.192 | 1.0858 |
| 1000-30-2 | none | none | high | C9H16O | 140.225 | -7.4662 |
| 100-45-8 | none | none | high | C7H9N | 107.155 | -10.018 |
| 1000-41-5 | none | none | low | C10H18O | 154.252 | -9.05 |
| 100-47-0 | high | none | high | C7H5N | 103.124 | -6.0498 |
| 100-65-2 | high | none | none | C6H7NO | 109.128 | -1.548 |
| 1000-00-6 | none | none | high | C10H26OSi2 | 218.487 | -62.76 |
| 10001-82-8 | none | none | none | C24H26N4O5S | 482.559 | 9.4242 |
| 100012-49-5 | none | none | none | C10H2O4Br4 | 505.738 | -8.4981 |
| 100009-92-5 | none | none | none | C20H23NO4 | 341.406 | 4.6216 |
| 10000-20-1 | none | low | high | C12H32N2Si2 | 260.572 | -64.51 |
| 100-85-6 | none | none | none | HO.C10H16N | 150.244 | -2.6575 |
| 10-35-5 | none | none | none | C4H6O2BrF | 184.992 | -23.473 |
| 1000068-65-4 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |
| 100021-82-7 | none | none | none | H3O4P.C18H38N2O | 298.513 | -22.282 |
| 1000339-31-0 | none | none | high | C12H16NCl | 209.719 | 0.65299 |
| 100-81-2 | none | none | none | C8H11N | 121.182 | -2.1005 |
| 100-55-0 | none | none | none | C6H7NO | 109.128 | -1.9045 |
| 100004-54-4 | none | high | none | C4H8Te | 183.708 | -3.9699 |
| 1000-70-0 | none | low | high | C7H18N2Si2 | 186.406 | -43.673 |
| 10002-30-9 | none | none | none | C12H9NOS | 215.275 | 0.083087 |
| 1000000-13-4 | high | high | high | C21H28O12 | 472.441 | -0.17986 |
| 100004-92-0 | none | none | none | C16H11NO2 | 249.268 | -1.5746 |
| 100-00-5 | none | none | none | C6H4NO2Cl | 157.556 | -7.4592 |
| 100019-64-5 | none | none | none | C9H10N2O7FP | 308.157 | -34.083 |
| 100020-95-9 | high | none | low | C12H17OCl | 212.719 | -11.962 |
| 1000171-05-0 | none | none | none | C27H37O3P | 440.562 | -24.592 |
| 100-38-9 | none | none | high | C6H15NS | 133.258 | 0.17671 |
| 1000-78-8 | high | low | none | C11H24N2 | 184.326 | -10.254 |
| 100-17-4 | none | none | none | C7H7NO3 | 153.137 | -7.2945 |
| 1000339-54-7 | none | none | none | C9H7O2F3 | 204.147 | -11.176 |
| 1000017-92-4 | none | none | none | C6H4NBr2Cl | 285.366 | -3.6 |
| 100007-67-8 | high | none | low | C5H7OClF2 | 156.559 | -12.702 |
| 1000-43-7 | high | high | high | C8H18Cl2Si | 213.223 | -31.848 |
| 100028-43-1 | none | none | none | Br.C21H35N2 | 315.523 | -2.5218 |
| 100005-12-7 | none | none | low | C11H10NCl | 191.66 | 2.2675 |