Chemical : (2E)-1-(4-Ethoxyphenyl)-2-[(2-methylphenyl)imino]ethan-1-one
Casrn : 87723-29-3 |
MolName : (2E)-1-(4-Ethoxyphenyl)-2-[(2-methylphenyl)imino]ethan-1-one |
MolecularFormula : C17H17NO2 |
Smiles : CCOc(cc1)ccc1C(/C=N/c1c(C)cccc1)=O |
InChI : InChI=1S/C17H17NO2/c1-3-20-15-10-8-14(9-11-15)17(19)12-18-16-7-5-4-6-13(16)2/h4-12H,3H2,1-2H3 |
InChIK : WGFIPLAMMAUNQH-UHFFFAOYSA-N |
CanonicalSyTyLFy : 31df482901fc49e3 |
TotalMolweight : 267.327 |
Molweight : 267.327 |
MonoisotopicMass : 267.125929 |
CLogP : 2.5125 |
CLogS : -3.888 |
H Acceptors : 3 |
TotalSurfaceArea : 223.81 |
Relative PSA : 0.15437 |
PolarSurfaceArea : 38.66 |
Druglikeness : -1.2982 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : imine/hydrazone of aldehyde |
Shape Index : 0.7 |
Molecula Flexibility : 0.47096 |
Molecular Complexity : 0.626 |
Fragments : 1 |
Non HAtoms : 20 |
NonCHAtoms : 3 |
Electronegative Atoms : 3 |
Rotatable Bond : 5 |
Rings Closures : 2 |
Small Rings : 2 |
Aromatic Rings : 2 |
Aromatic Atoms : 12 |
Sp3Atoms : 4 |
Symmetricatoms : 2 |
StereoCon : |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 100005-12-7 | none | none | low | C11H10NCl | 191.66 | 2.2675 |
| 100-93-6 | high | high | high | C19H18N2O2S | 338.43 | -12.848 |
| 100-61-8 | high | none | none | C7H9N | 107.155 | -0.23765 |
| 100-81-2 | none | none | none | C8H11N | 121.182 | -2.1005 |
| 100005-79-6 | none | none | none | C12H9NS | 199.276 | -2.6106 |
| 100003-85-8 | high | high | none | C13H8N2OCl2S | 311.192 | 1.0858 |
| 100011-00-5 | none | none | none | C15H24O2 | 236.354 | -18.044 |
| 100033-12-3 | none | none | none | C11H10N3O2Br | 296.123 | -13.354 |
| 100021-05-4 | none | none | none | C21H28O2 | 312.451 | 0.95307 |
| 1000018-21-2 | none | none | none | C17H25N3O6S | 399.467 | -41.344 |
| 1000018-06-3 | none | none | none | C8H8N3Br | 226.077 | 0.34749 |
| 100007-55-4 | none | none | none | C35H39O19 | 763.676 | -1.2907 |
| 1000017-97-9 | none | none | none | C10H11N3O2 | 205.216 | -1.3937 |
| 1000068-65-4 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |
| 100-55-0 | none | none | none | C6H7NO | 109.128 | -1.9045 |
| 1000198-80-0 | none | none | none | C11H14NF | 179.237 | -0.04876 |
| 10000-20-1 | none | low | high | C12H32N2Si2 | 260.572 | -64.51 |
| 100-19-6 | none | none | none | C8H7NO3 | 165.148 | -7.0365 |
| 100004-93-1 | none | high | none | C16H11NO2 | 249.268 | -1.5746 |
| 1000068-23-4 | none | low | none | C14H18NO5B | 291.11 | -44.603 |
| 100-05-0 | none | none | none | Cl.C6H4N3O2 | 150.117 | -9.1371 |
| 100004-95-3 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
| 1000-58-4 | high | high | high | C4H8Cl4Si | 226.006 | -54.611 |
| 1000-50-6 | none | none | high | C6H15ClSi | 150.724 | -84.768 |
| 10002-37-6 | none | none | none | C9H16N2O | 168.239 | -3.8085 |
| 1000018-48-3 | none | none | none | C12H15NO4S | 269.32 | 1.5148 |
| 100013-07-8 | none | none | none | C18H32B.Li | 259.263 | -11.013 |
| 100-83-4 | high | none | low | C7H6O2 | 122.123 | -4.1407 |
| 1000018-50-7 | none | none | none | C13H16N2O4 | 264.28 | -7.3568 |
| 100-53-8 | none | high | high | C7H8S | 124.207 | -6.3177 |
| 1000-28-8 | none | none | none | C6H3OF11 | 300.067 | -44.343 |
| 1000018-10-9 | none | none | none | C7H8N2OBr2 | 295.962 | -5.2121 |
| 100007-67-8 | high | none | low | C5H7OClF2 | 156.559 | -12.702 |
| 1000289-40-6 | none | none | none | C7H4N2Br2S | 307.997 | -2.2608 |
| 1000269-65-7 | none | none | none | C12H19N3 | 205.304 | 0.25629 |
| 100-70-9 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 100-51-6 | high | high | high | C7H8O | 108.14 | -2.2456 |
| 100017-22-9 | high | high | high | C5H8O2 | 100.117 | -8.1063 |
| 100033-28-1 | low | none | high | C6H9N7 | 179.186 | -2.3035 |
| 100-01-6 | none | none | none | C6H6N2O2 | 138.126 | -7.2389 |
| 100-47-0 | high | none | high | C7H5N | 103.124 | -6.0498 |
| 1000339-30-9 | none | none | none | C8H10N3Cl | 183.641 | 2.1 |
| 100-64-1 | high | high | none | C6H11NO | 113.159 | -6.4182 |
| 1000160-75-7 | none | none | low | C14H17O2BS | 260.164 | -20.35 |
| 1000-84-6 | none | none | high | C4H9NO | 87.1215 | -6.3779 |
| 1000018-59-6 | none | none | low | C10H15O2BrS | 279.197 | -14.078 |
| 100-20-9 | high | none | low | C8H4O2Cl2 | 203.024 | -10.706 |
| 1000-46-0 | none | none | none | C7H18Ge | 174.83 | -4.6976 |
| 100027-27-8 | none | none | none | CH3I.C20H24N2 | 292.425 | 3.4994 |
| 1000339-25-2 | none | none | none | C14H8N2OBrF | 319.133 | -1.9975 |
| 1000-82-4 | low | high | high | C2H6N2O2 | 90.0816 | 0.41759 |
| 1000-78-8 | high | low | none | C11H24N2 | 184.326 | -10.254 |
| 10003-95-9 | none | none | none | C10H18N2O17P4 | 562.146 | -25.989 |
| 1000018-24-5 | none | none | none | C12H18N4O3 | 266.3 | -0.33651 |
| 100-15-2 | none | high | none | C7H8N2O2 | 152.153 | -5.7806 |
| 1000269-71-5 | none | none | high | C12H18N2O2 | 222.287 | -10.925 |
| 100-02-7 | none | none | none | C6H5NO3 | 139.11 | -7.5665 |
| 10003-69-7 | none | none | none | C10H14O8S4 | 390.477 | 0.2775 |
| 100031-98-9 | none | none | high | C12H29O4F3Si4 | 406.696 | -100.78 |
| 100-56-1 | high | low | low | C6H5ClHg | 313.149 | -2.3575 |