Chemical : 3-Acetyl-1-methylpyridin-1-ium iodide
Casrn : 6965-62-4 |
MolName : 3-Acetyl-1-methylpyridin-1-ium iodide |
MolecularFormula : I.C8H10NO |
Smiles : CC(c1c[n+](C)ccc1)=O.[I-] |
InChI : InChI=1S/C8H10NO.HI/c1-7(10)8-4-3-5-9(2)6-8;/h3-6H,1-2H3;1H/q+1;/p-1 |
InChIK : YLDRRZNEDCBGCC-UHFFFAOYSA-M |
CanonicalSyTyLFy : 34704aa428fe2c9f |
TotalMolweight : 263.073 |
Molweight : 136.173 |
MonoisotopicMass : 136.076239 |
CLogP : -3.3937 |
CLogS : -1.168 |
H Acceptors : 2 |
TotalSurfaceArea : 112.83 |
Relative PSA : 0.14003 |
PolarSurfaceArea : 20.95 |
Druglikeness : -2.0597 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : |
Shape Index : 0.6 |
Molecula Flexibility : 0.3725 |
Molecular Complexity : 0.6868 |
Fragments : 2 |
Non HAtoms : 10 |
NonCHAtoms : 2 |
Electronegative Atoms : 2 |
Rotatable Bond : 1 |
Rings Closures : 1 |
Small Rings : 1 |
Aromatic Rings : 1 |
Aromatic Atoms : 6 |
Sp3Atoms : 2 |
Aromatic Nitrogens : 1 |
StereoCon : |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 1000160-97-3 | none | none | none | C24H28N2O3.C11H8O3 | 392.497 | 1.9926 |
| 1000000-13-4 | high | high | high | C21H28O12 | 472.441 | -0.17986 |
| 1000339-30-9 | none | none | none | C8H10N3Cl | 183.641 | 2.1 |
| 10001-51-1 | none | none | none | C9H18N2O | 170.255 | 5.9677 |
| 100-70-9 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 100-76-5 | none | none | high | C7H13N | 111.187 | 3.5517 |
| 1000018-44-9 | none | none | none | C13H16N2O5 | 280.279 | -2.3885 |
| 1000339-13-8 | low | none | low | C7H10NO4ClS | 239.678 | -21.883 |
| 1000339-27-4 | none | none | none | C14H8N3O3Br | 346.14 | -5.8142 |
| 100033-12-3 | none | none | none | C11H10N3O2Br | 296.123 | -13.354 |
| 1000018-52-9 | none | none | none | C11H12N2O2S2 | 268.36 | 1.3179 |
| 100-04-9 | none | high | none | Cl.C8H10N3 | 148.188 | -2.0275 |
| 10001-46-4 | none | none | none | C9H11N3O3 | 209.204 | 1.9565 |
| 100033-28-1 | low | none | high | C6H9N7 | 179.186 | -2.3035 |
| 100-09-4 | none | none | none | C8H8O3 | 152.149 | -1.597 |
| 100004-94-2 | none | none | none | C13H11NO2 | 213.235 | -1.5864 |
| 1000068-42-7 | none | none | none | C10H11NO3BrFS | 324.169 | -2.2263 |
| 1000018-59-6 | none | none | low | C10H15O2BrS | 279.197 | -14.078 |
| 1000152-84-0 | none | none | none | C6H2NBr2F3 | 304.891 | -10.75 |
| 1000018-24-5 | none | none | none | C12H18N4O3 | 266.3 | -0.33651 |
| 1000-86-8 | none | none | none | C7H12 | 96.1723 | -10.397 |
| 100016-73-7 | high | high | high | C6H5OCl.C10H16O.CH2O | 152.236 | -3.7075 |
| 10003-69-7 | none | none | none | C10H14O8S4 | 390.477 | 0.2775 |
| 10002-30-9 | none | none | none | C12H9NOS | 215.275 | 0.083087 |
| 1000068-24-5 | none | none | low | C13H15NO4BCl | 295.529 | -44.638 |
| 1000-82-4 | low | high | high | C2H6N2O2 | 90.0816 | 0.41759 |
| 100-68-5 | none | none | none | C7H8S | 124.207 | -1.735 |
| 10002-37-6 | none | none | none | C9H16N2O | 168.239 | -3.8085 |
| 1000-30-2 | none | none | high | C9H16O | 140.225 | -7.4662 |
| 100019-40-7 | none | none | none | C14H15NO3 | 245.277 | -1.947 |
| 100-92-5 | none | none | none | C11H17N | 163.263 | 1.1672 |
| 100-94-7 | none | none | none | Cl.C16H20N | 226.342 | -1.9788 |
| 100-74-3 | high | none | high | C6H13NO | 115.175 | 3.7593 |
| 100022-13-7 | none | none | none | HCl.C20H21NO4 | 339.39 | 2.3133 |
| 100-22-1 | high | high | none | C10H16N2 | 164.251 | 0.40939 |
| 100-11-8 | low | high | none | C7H6NO2Br | 216.034 | -13.162 |
| 100009-99-2 | low | high | none | C21H25NO4 | 355.433 | 2.9337 |
| 100010-02-4 | none | none | none | C14H23NO | 221.343 | -6.1109 |
| 1000269-51-1 | none | none | none | C13H12NO4B | 257.052 | -12.285 |
| 1000120-98-8 | high | none | high | C230H305N67O122P19S19 | 7158.06 | -20.81 |
| 100033-59-8 | none | none | none | C8H16N2 | 140.229 | 0.9406 |
| 100011-01-6 | none | none | none | C9H18O2 | 158.24 | -2.3462 |
| 100005-68-3 | none | none | none | C13H12O4 | 232.234 | -4.9451 |
| 1000-84-6 | none | none | high | C4H9NO | 87.1215 | -6.3779 |
| 100-16-3 | low | high | none | C6H7N3O2 | 153.141 | -9.8627 |
| 1000-00-6 | none | none | high | C10H26OSi2 | 218.487 | -62.76 |
| 1000018-13-2 | none | none | none | C11H14NO2Br | 272.141 | -5.4951 |
| 10002-97-8 | none | none | none | C18H30O2 | 278.434 | 0.24997 |
| 100010-99-9 | none | none | none | C11H24O2 | 188.31 | -23.185 |
| 100007-55-4 | none | none | none | C35H39O19 | 763.676 | -1.2907 |
| 100-67-4 | none | none | none | K.C6H5O | 93.1047 | -2.2548 |
| 1000166-63-1 | none | high | none | C20H23N8O2Br | 487.361 | -0.90793 |
| 1000339-51-4 | none | none | none | C7H4NO4F | 185.11 | -8.2861 |
| 1000018-21-2 | none | none | none | C17H25N3O6S | 399.467 | -41.344 |
| 1000-43-7 | high | high | high | C8H18Cl2Si | 213.223 | -31.848 |
| 100007-67-8 | high | none | low | C5H7OClF2 | 156.559 | -12.702 |
| 1000-69-7 | high | none | low | C7H18SSn | 252.996 | -9.6969 |
| 100-51-6 | high | high | high | C7H8O | 108.14 | -2.2456 |
| 1000339-34-3 | none | none | none | C11H12N3OBr | 282.14 | -5.9074 |
| 100028-43-1 | none | none | none | Br.C21H35N2 | 315.523 | -2.5218 |