Chemical : 4-Carbamoyl-1-methylpyridin-1-ium iodide
Casrn : 8-1-5613 |
MolName : 4-Carbamoyl-1-methylpyridin-1-ium iodide |
MolecularFormula : I.C7H9N2O |
Smiles : C[n+](cc1)ccc1C(N)=O.[I-] |
InChI : InChI=1S/C7H8N2O.HI/c1-9-4-2-6(3-5-9)7(8)10;/h2-5H,1H3,(H-,8,10);1H |
InChIK : PQTCYQMUVMCXKX-UHFFFAOYSA-N |
CanonicalSyTyLFy : cb4b17d459464219 |
TotalMolweight : 264.061 |
Molweight : 137.161 |
MonoisotopicMass : 137.071488 |
CLogP : -4.1776 |
CLogS : -0.573 |
H Acceptors : 3 |
H Donors : 1 |
TotalSurfaceArea : 109.09 |
Relative PSA : 0.28481 |
PolarSurfaceArea : 46.97 |
Druglikeness : -0.88975 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : |
Shape Index : 0.7 |
Molecula Flexibility : 0.41687 |
Molecular Complexity : 0.57807 |
Fragments : 2 |
Non HAtoms : 10 |
NonCHAtoms : 3 |
Electronegative Atoms : 3 |
Rotatable Bond : 1 |
Rings Closures : 1 |
Small Rings : 1 |
Aromatic Rings : 1 |
Aromatic Atoms : 6 |
Sp3Atoms : 1 |
Symmetricatoms : 2 |
Amides : 1 |
Aromatic Nitrogens : 1 |
StereoCon : |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 1000-90-4 | none | none | none | Zn.C4H7OS2.C4H7OS2 | 135.231 | -2.7683 |
| 10003-73-3 | none | none | none | HCl.C7H10N2 | 122.17 | -2.0712 |
| 017257-81-7 | none | none | none | C6H10O2 | 114.143 | 0.9106 |
| 1000296-71-8 | none | none | high | C19H27NO8S3 | 493.62 | -2.9952 |
| 100018-96-0 | high | high | none | C20H39O2I | 438.428 | -31.232 |
| 100021-47-4 | none | none | none | C13H17N5O6 | 339.307 | -2.7249 |
| 100004-79-3 | none | none | none | C13H11NO2 | 213.235 | -1.5864 |
| 100012-67-7 | high | high | high | C12H12O5 | 236.222 | -19.846 |
| 1000339-23-0 | none | none | none | C6H5N2O2Br | 217.022 | -3.3311 |
| 100-66-3 | high | none | high | C7H8O | 108.14 | -2.0846 |
| 1000-00-6 | none | none | high | C10H26OSi2 | 218.487 | -62.76 |
| 100005-01-4 | none | none | high | C8H21BrSSi2 | 285.397 | -52.815 |
| 100001-06-7 | none | none | none | I.C20H28NO | 298.448 | -2.3411 |
| 1000-82-4 | low | high | high | C2H6N2O2 | 90.0816 | 0.41759 |
| 100-49-2 | none | none | none | C7H14O | 114.187 | -9.3679 |
| 100031-98-9 | none | none | high | C12H29O4F3Si4 | 406.696 | -100.78 |
| 10003-42-6 | none | none | none | C11H11NO4 | 221.211 | -4.7046 |
| 1000269-66-8 | none | none | none | C12H20N4 | 220.319 | 0.5423 |
| 100-25-4 | none | none | none | C6H4N2O4 | 168.108 | -7.74 |
| 1000-83-5 | low | high | high | C2H6N2OS | 106.149 | -2.264 |
| 100004-95-3 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
| 100-02-7 | none | none | none | C6H5NO3 | 139.11 | -7.5665 |
| 100-94-7 | none | none | none | Cl.C16H20N | 226.342 | -1.9788 |
| 100-11-8 | low | high | none | C7H6NO2Br | 216.034 | -13.162 |
| 1000303-67-2 | none | none | none | C6H8N2O | 124.143 | 2.717 |
| 100-06-1 | none | none | none | C9H10O2 | 150.176 | -1.6836 |
| 100009-88-9 | none | none | none | C18H45N7 | 359.604 | -4.1108 |
| 100010-00-2 | none | none | none | C20H23NO5 | 357.405 | -3.7157 |
| 100021-81-6 | none | none | none | H3O4P.C20H42N2O | 326.566 | -22.282 |
| 100007-40-7 | none | none | none | C31H42N4O7 | 582.695 | -0.42167 |
| 100-07-2 | high | high | low | C8H7O2Cl | 170.595 | -10.49 |
| 100-41-4 | high | high | high | C8H10 | 106.167 | -2.68 |
| 100007-57-6 | none | none | none | C72H113N19O24S6 | 1821.19 | -13.821 |
| 1000289-40-6 | none | none | none | C7H4N2Br2S | 307.997 | -2.2608 |
| 100-71-0 | none | none | none | C7H9N | 107.155 | -2.2725 |
| 100-64-1 | high | high | none | C6H11NO | 113.159 | -6.4182 |
| 100-18-5 | none | none | none | C12H18 | 162.275 | -2.5088 |
| 1000018-71-2 | none | none | high | C14H19N3O4 | 293.322 | -2.5213 |
| 100027-33-6 | none | none | none | I.C21H27N2O | 323.458 | 3.6949 |
| 100008-84-2 | none | none | none | C22H14N2O2 | 338.365 | 3.1859 |
| 100021-85-0 | none | high | high | H3O4P.C16H32O2.C2H8N2 | 256.428 | -25.216 |
| 1000335-27-2 | none | none | none | C10H15N4OCl | 242.709 | 0.81574 |
| 100002-29-7 | none | none | none | C12H18N2O3 | 238.286 | 2.8956 |
| 10001-43-1 | none | none | none | C15H18N6O2 | 314.348 | 4.1828 |
| 1000-70-0 | none | low | high | C7H18N2Si2 | 186.406 | -43.673 |
| 1000018-51-8 | none | none | none | C10H10N2O2S2 | 254.333 | 1.3137 |
| 10002-30-9 | none | none | none | C12H9NOS | 215.275 | 0.083087 |
| 1000018-70-1 | none | none | none | C15H18N2O6 | 322.316 | -6.5762 |
| 100027-90-5 | high | high | none | C20H26N2Cl2.HCl.HCl | 365.346 | 4.1664 |
| 100016-58-8 | none | high | none | C19H19NO5 | 341.362 | 1.8385 |
| 10003-69-7 | none | none | none | C10H14O8S4 | 390.477 | 0.2775 |
| 100-87-8 | none | none | none | C7H8O3S | 172.204 | -10.732 |
| 1000068-65-4 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |
| 1000025-92-2 | none | none | none | C20H16N2O2 | 316.359 | -6.3825 |
| 1000-87-9 | none | none | none | C7H12 | 96.1723 | -2.6557 |
| 1000152-84-0 | none | none | none | C6H2NBr2F3 | 304.891 | -10.75 |
| 1000010-11-6 | none | none | none | C28H44N2O2 | 440.669 | -21.689 |
| 1000304-40-4 | none | none | none | C11H17NO | 179.262 | 2.2651 |
| 100007-67-8 | high | none | low | C5H7OClF2 | 156.559 | -12.702 |
| 100009-01-6 | none | none | none | C15H13N3O3 | 283.286 | -2.3895 |