Chemical : (2E)-1-(3-Methylquinoxalin-2-yl)-3-phenylprop-2-en-1-one
Casrn : 80109-63-3 |
MolName : (2E)-1-(3-Methylquinoxalin-2-yl)-3-phenylprop-2-en-1-one |
MolecularFormula : C18H14N2O |
Smiles : Cc1nc2ccccc2nc1C(/C=C/c1ccccc1)=O |
InChI : InChI=1S/C18H14N2O/c1-13-18(20-16-10-6-5-9-15(16)19-13)17(21)12-11-14-7-3-2-4-8-14/h2-12H,1H3 |
InChIK : MWUVOSGDEVWDFA-UHFFFAOYSA-N |
CanonicalSyTyLFy : 704bf2272f749db2 |
TotalMolweight : 274.322 |
Molweight : 274.322 |
MonoisotopicMass : 274.110613 |
CLogP : 3.1933 |
CLogS : -4.038 |
H Acceptors : 3 |
TotalSurfaceArea : 221.65 |
Relative PSA : 0.15782 |
PolarSurfaceArea : 42.85 |
Druglikeness : 0.23456 |
Mutagenic : high |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : |
Shape Index : 0.61905 |
Molecula Flexibility : 0.37322 |
Molecular Complexity : 0.75832 |
Fragments : 1 |
Non HAtoms : 21 |
NonCHAtoms : 3 |
Electronegative Atoms : 3 |
Rotatable Bond : 3 |
Rings Closures : 3 |
Small Rings : 3 |
Aromatic Rings : 3 |
Aromatic Atoms : 16 |
Sp3Atoms : 1 |
Symmetricatoms : 2 |
Aromatic Nitrogens : 2 |
StereoCon : |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 1000018-70-1 | none | none | none | C15H18N2O6 | 322.316 | -6.5762 |
| 100020-83-5 | none | none | low | C7H11O3B | 153.972 | -20.814 |
| 100-52-7 | high | high | high | C7H6O | 106.124 | -4.225 |
| 1000-91-5 | none | none | high | C5H14OSi | 118.251 | -35.679 |
| 1000-41-5 | none | none | low | C10H18O | 154.252 | -9.05 |
| 1000-22-2 | low | high | low | C6H14O2FPS | 200.213 | -11.052 |
| 100004-94-2 | none | none | none | C13H11NO2 | 213.235 | -1.5864 |
| 100-09-4 | none | none | none | C8H8O3 | 152.149 | -1.597 |
| 100017-22-9 | high | high | high | C5H8O2 | 100.117 | -8.1063 |
| 1000339-29-6 | none | none | none | C14H15N2OBr | 307.19 | -5.8756 |
| 100-68-5 | none | none | none | C7H8S | 124.207 | -1.735 |
| 1000-86-8 | none | none | none | C7H12 | 96.1723 | -10.397 |
| 1000339-54-7 | none | none | none | C9H7O2F3 | 204.147 | -11.176 |
| 1000-77-7 | high | high | none | HCl.C6H15NO6S2 | 261.318 | 1.5333 |
| 1000025-59-1 | none | none | none | C14H11O3Cl | 262.691 | -1.449 |
| 100021-84-9 | high | high | high | H3O4P.C18H36O2.C2H8N2 | 284.482 | -25.216 |
| 1000018-56-3 | none | none | none | C7H4N3O2Br | 242.032 | -0.39052 |
| 100-51-6 | high | high | high | C7H8O | 108.14 | -2.2456 |
| 100-05-0 | none | none | none | Cl.C6H4N3O2 | 150.117 | -9.1371 |
| 1000269-65-7 | none | none | none | C12H19N3 | 205.304 | 0.25629 |
| 100019-40-7 | none | none | none | C14H15NO3 | 245.277 | -1.947 |
| 1000-67-5 | none | none | high | C4H9O4S.Na | 153.177 | -10.412 |
| 1000-84-6 | none | none | high | C4H9NO | 87.1215 | -6.3779 |
| 1000018-07-4 | none | none | none | C14H13N3O | 239.277 | 1.9531 |
| 100-25-4 | none | none | none | C6H4N2O4 | 168.108 | -7.74 |
| 100-11-8 | low | high | none | C7H6NO2Br | 216.034 | -13.162 |
| 1000-28-8 | none | none | none | C6H3OF11 | 300.067 | -44.343 |
| 100-79-8 | none | low | none | C6H12O3 | 132.158 | -9.8672 |
| 100-19-6 | none | none | none | C8H7NO3 | 165.148 | -7.0365 |
| 10-31-2001 | none | none | none | C21H28NO6P | 421.428 | -10.542 |
| 100013-07-8 | none | none | none | C18H32B.Li | 259.263 | -11.013 |
| 10003-73-3 | none | none | none | HCl.C7H10N2 | 122.17 | -2.0712 |
| 1000018-24-5 | none | none | none | C12H18N4O3 | 266.3 | -0.33651 |
| 100-95-8 | none | none | none | Cl.C23H41N2O | 361.592 | -17.647 |
| 100004-81-7 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
| 100-76-5 | none | none | high | C7H13N | 111.187 | 3.5517 |
| 100-63-0 | high | high | none | C6H8N2 | 108.144 | -4.3224 |
| 100005-79-6 | none | none | none | C12H9NS | 199.276 | -2.6106 |
| 1000-70-0 | none | low | high | C7H18N2Si2 | 186.406 | -43.673 |
| 100033-28-1 | low | none | high | C6H9N7 | 179.186 | -2.3035 |
| 100021-81-6 | none | none | none | H3O4P.C20H42N2O | 326.566 | -22.282 |
| 100009-01-6 | none | none | none | C15H13N3O3 | 283.286 | -2.3895 |
| 1000339-36-5 | none | none | none | C16H19NO3S | 305.397 | -3.4866 |
| 100-16-3 | low | high | none | C6H7N3O2 | 153.141 | -9.8627 |
| 100-41-4 | high | high | high | C8H10 | 106.167 | -2.68 |
| 100-07-2 | high | high | low | C8H7O2Cl | 170.595 | -10.49 |
| 1000-50-6 | none | none | high | C6H15ClSi | 150.724 | -84.768 |
| 100-18-5 | none | none | none | C12H18 | 162.275 | -2.5088 |
| 10001-08-8 | none | none | high | C11H22N2O | 198.309 | -3.1037 |
| 100-48-1 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 100-26-5 | none | none | none | C7H5NO4 | 167.12 | -1.5746 |
| 100032-79-9 | none | high | none | C6H6N3O2Br.HCl | 232.037 | -11.653 |
| 1000339-45-6 | none | none | high | C8H14O2F2 | 180.193 | -28.199 |
| 1000339-34-3 | none | none | none | C11H12N3OBr | 282.14 | -5.9074 |
| 100-44-7 | high | high | none | C7H7Cl | 126.586 | -2.365 |
| 100-29-8 | none | none | none | C8H9NO3 | 167.163 | -8.928 |
| 1000-56-2 | none | none | none | C3H7O4S.Na | 139.151 | -6.9141 |
| 100-40-3 | none | none | high | C8H12 | 108.183 | -9.1684 |
| 100-58-3 | none | none | none | Br.C6H5Mg | 101.411 | -2.3575 |
| 100-14-1 | high | high | low | C7H6NO2Cl | 171.583 | -7.5061 |