Chemical : (2E)-2-[2-(1-Methylpyridin-4(1H)-ylidene)ethylidene]-8-oxo-2,8-dihydroquinolin-1-ium chloride
Casrn : 2186-77-8 |
MolName : (2E)-2-[2-(1-Methylpyridin-4(1H)-ylidene)ethylidene]-8-oxo-2,8-dihydroquinolin-1-ium chloride |
MolecularFormula : HCl.C17H14N2O |
Smiles : CN(C=C1)C=CC1=C/C=C(\C=CC1=CC=C2)/N=C1C2=O.Cl |
InChI : InChI=1S/C17H14N2O.ClH/c1-19-11-9-13(10-12-19)5-7-15-8-6-14-3-2-4-16(20)17(14)18-15;/h2-12H,1H3;1H |
InChIK : YLODRXATZWXTSC-UHFFFAOYSA-N |
CanonicalSyTyLFy : 83ce2101b846a5ab |
TotalMolweight : 298.772 |
Molweight : 262.311 |
MonoisotopicMass : 262.110613 |
CLogP : 1.3993 |
CLogS : -2.479 |
H Acceptors : 3 |
TotalSurfaceArea : 216.41 |
Relative PSA : 0.12985 |
PolarSurfaceArea : 32.67 |
Druglikeness : 3.775 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : |
Shape Index : 0.65 |
Molecula Flexibility : 0.29697 |
Molecular Complexity : 0.77117 |
Fragments : 2 |
Non HAtoms : 20 |
NonCHAtoms : 3 |
Electronegative Atoms : 3 |
Rotatable Bond : 1 |
Rings Closures : 3 |
Small Rings : 3 |
Sp3Atoms : 1 |
Symmetricatoms : 2 |
BasicNitrogens : 1 |
StereoCon : |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 100004-81-7 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
| 1000018-59-6 | none | none | low | C10H15O2BrS | 279.197 | -14.078 |
| 100-65-2 | high | none | none | C6H7NO | 109.128 | -1.548 |
| 10003-69-7 | none | none | none | C10H14O8S4 | 390.477 | 0.2775 |
| 100-05-0 | none | none | none | Cl.C6H4N3O2 | 150.117 | -9.1371 |
| 1000018-22-3 | none | none | none | C16H22N3O4Br | 400.272 | -33.051 |
| 100-23-2 | none | high | none | C8H10N2O2 | 166.179 | -5.0759 |
| 1000017-93-5 | none | none | none | C8H5N2O2Cl | 196.593 | 2.9136 |
| 100007-57-6 | none | none | none | C72H113N19O24S6 | 1821.19 | -13.821 |
| 1000-40-4 | high | none | low | C10H24S2Sn | 327.143 | -7.0269 |
| 100-76-5 | none | none | high | C7H13N | 111.187 | 3.5517 |
| 100-59-4 | none | none | none | Cl.C6H5Mg | 101.411 | -2.3575 |
| 10001-08-8 | none | none | high | C11H22N2O | 198.309 | -3.1037 |
| 100-99-2 | none | none | low | C12H27Al | 198.328 | -22.009 |
| 1000339-55-8 | none | none | none | C9H7O2F3 | 204.147 | -12.197 |
| 1000017-98-0 | none | none | none | C8H4N2O2BrCl | 275.489 | -2.5326 |
| 1000160-97-3 | none | none | none | C24H28N2O3.C11H8O3 | 392.497 | 1.9926 |
| 100-19-6 | none | none | none | C8H7NO3 | 165.148 | -7.0365 |
| 1000018-25-6 | none | none | none | C13H24N2O6S | 336.408 | -32.405 |
| 100-01-6 | none | none | none | C6H6N2O2 | 138.126 | -7.2389 |
| 1000018-48-3 | none | none | none | C12H15NO4S | 269.32 | 1.5148 |
| 100005-68-3 | none | none | none | C13H12O4 | 232.234 | -4.9451 |
| 100010-99-9 | none | none | none | C11H24O2 | 188.31 | -23.185 |
| 100021-81-6 | none | none | none | H3O4P.C20H42N2O | 326.566 | -22.282 |
| 100-40-3 | none | none | high | C8H12 | 108.183 | -9.1684 |
| 1000335-27-2 | none | none | none | C10H15N4OCl | 242.709 | 0.81574 |
| 100012-49-5 | none | none | none | C10H2O4Br4 | 505.738 | -8.4981 |
| 1000018-52-9 | none | none | none | C11H12N2O2S2 | 268.36 | 1.3179 |
| 100018-96-0 | high | high | none | C20H39O2I | 438.428 | -31.232 |
| 1000171-05-0 | none | none | none | C27H37O3P | 440.562 | -24.592 |
| 1000339-31-0 | none | none | high | C12H16NCl | 209.719 | 0.65299 |
| 10-00-4 | none | none | none | C28H34O8 | 498.57 | -4.8409 |
| 1000339-45-6 | none | none | high | C8H14O2F2 | 180.193 | -28.199 |
| 10003-73-3 | none | none | none | HCl.C7H10N2 | 122.17 | -2.0712 |
| 1000017-94-6 | none | none | none | C8H5N2O2Cl | 196.593 | 2.9136 |
| 1000-57-3 | high | none | low | C6H16SSn | 238.969 | -7.4261 |
| 100-56-1 | high | low | low | C6H5ClHg | 313.149 | -2.3575 |
| 100031-92-3 | none | none | high | C10H30OSi4 | 278.691 | -53.619 |
| 100027-33-6 | none | none | none | I.C21H27N2O | 323.458 | 3.6949 |
| 100031-76-3 | none | none | none | C30H44NO8P | 577.652 | -46.719 |
| 100017-22-9 | high | high | high | C5H8O2 | 100.117 | -8.1063 |
| 1000018-13-2 | none | none | none | C11H14NO2Br | 272.141 | -5.4951 |
| 100-55-0 | none | none | none | C6H7NO | 109.128 | -1.9045 |
| 100011-00-5 | none | none | none | C15H24O2 | 236.354 | -18.044 |
| 1000068-24-5 | none | none | low | C13H15NO4BCl | 295.529 | -44.638 |
| 100-18-5 | none | none | none | C12H18 | 162.275 | -2.5088 |
| 10-31-2001 | none | none | none | C21H28NO6P | 421.428 | -10.542 |
| 10000-42-7 | high | high | low | C20H18N4O3 | 362.388 | -5.7793 |
| 1000018-70-1 | none | none | none | C15H18N2O6 | 322.316 | -6.5762 |
| 1000018-24-5 | none | none | none | C12H18N4O3 | 266.3 | -0.33651 |
| 100032-79-9 | none | high | none | C6H6N3O2Br.HCl | 232.037 | -11.653 |
| 100-57-2 | high | low | low | C6H6OHg | 294.703 | -2.3891 |
| 100-70-9 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 100004-93-1 | none | high | none | C16H11NO2 | 249.268 | -1.5746 |
| 10001-46-4 | none | none | none | C9H11N3O3 | 209.204 | 1.9565 |
| 1000339-34-3 | none | none | none | C11H12N3OBr | 282.14 | -5.9074 |
| 100-94-7 | none | none | none | Cl.C16H20N | 226.342 | -1.9788 |
| 100019-40-7 | none | none | none | C14H15NO3 | 245.277 | -1.947 |
| 100-49-2 | none | none | none | C7H14O | 114.187 | -9.3679 |
| 100004-79-3 | none | none | none | C13H11NO2 | 213.235 | -1.5864 |
2 Click to Load Molecule - (2E)-2-[2-(1-Methylpyridin-4(1H)-ylidene)ethylidene]-8-oxo-2,8-dihydroquinolin-1-ium chloride
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