Chemical : 4-Ethylpyridine-, Manganese dithiocyanid
Casrn : 15242-59-8 |
MolName : 4-Ethylpyridine-, Manganese dithiocyanid |
MolecularFormula : Mn.CNS.CNS.C7H9N.C7H9N.C7H9N.C7H9N |
Smiles : CCc1ccncc1.CCc1ccncc1.CCc1ccncc1.CCc1ccncc1.N#C[S-].N#C[S-].[Mn+2] |
InChI : InChI=1S/4C7H9N.2CHNS.Mn/c4*1-2-7-3-5-8-6-4-7;2*2-1-3;/h4*3-6H,2H2,1H3;2*3H;/q;;;;;;+2/p-2 |
InChIK : NRCDQRGIYMVHME-UHFFFAOYSA-L |
CanonicalSyTyLFy : 8ab80cad9b86a66 |
TotalMolweight : 599.728 |
Molweight : 107.155 |
MonoisotopicMass : 107.073499 |
CLogP : 1.4182 |
CLogS : -1.324 |
H Acceptors : 1 |
TotalSurfaceArea : 98.04 |
Relative PSA : 0.11189 |
PolarSurfaceArea : 12.89 |
Druglikeness : -2.2725 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : |
Shape Index : 0.75 |
Molecula Flexibility : 0.39754 |
Molecular Complexity : 0.62123 |
Fragments : 7 |
Non HAtoms : 8 |
NonCHAtoms : 1 |
Electronegative Atoms : 1 |
Rotatable Bond : 1 |
Rings Closures : 1 |
Small Rings : 1 |
Aromatic Rings : 1 |
Aromatic Atoms : 6 |
Sp3Atoms : 2 |
Symmetricatoms : 2 |
Aromatic Nitrogens : 1 |
StereoCon : |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 100-19-6 | none | none | none | C8H7NO3 | 165.148 | -7.0365 |
| 100-81-2 | none | none | none | C8H11N | 121.182 | -2.1005 |
| 100007-54-3 | none | none | none | C28H30O13 | 574.533 | -1.9839 |
| 100-93-6 | high | high | high | C19H18N2O2S | 338.43 | -12.848 |
| 100-53-8 | none | high | high | C7H8S | 124.207 | -6.3177 |
| 100004-81-7 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
| 100-50-5 | none | none | high | C7H10O | 110.155 | -9.6048 |
| 1000017-98-0 | none | none | none | C8H4N2O2BrCl | 275.489 | -2.5326 |
| 100027-33-6 | none | none | none | I.C21H27N2O | 323.458 | 3.6949 |
| 1000339-34-3 | none | none | none | C11H12N3OBr | 282.14 | -5.9074 |
| 1000-84-6 | none | none | high | C4H9NO | 87.1215 | -6.3779 |
| 100-61-8 | high | none | none | C7H9N | 107.155 | -0.23765 |
| 1000-91-5 | none | none | high | C5H14OSi | 118.251 | -35.679 |
| 1000018-13-2 | none | none | none | C11H14NO2Br | 272.141 | -5.4951 |
| 1000339-55-8 | none | none | none | C9H7O2F3 | 204.147 | -12.197 |
| 100004-94-2 | none | none | none | C13H11NO2 | 213.235 | -1.5864 |
| 100021-46-3 | none | none | none | C9H11NO2 | 165.191 | -3.1955 |
| 1000339-36-5 | none | none | none | C16H19NO3S | 305.397 | -3.4866 |
| 100-12-9 | none | none | none | C8H9NO2 | 151.164 | -7.7443 |
| 1000-78-8 | high | low | none | C11H24N2 | 184.326 | -10.254 |
| 100-11-8 | low | high | none | C7H6NO2Br | 216.034 | -13.162 |
| 100-68-5 | none | none | none | C7H8S | 124.207 | -1.735 |
| 100-13-0 | none | none | low | C8H7NO2 | 149.149 | -10.212 |
| 100001-06-7 | none | none | none | I.C20H28NO | 298.448 | -2.3411 |
| 100031-76-3 | none | none | none | C30H44NO8P | 577.652 | -46.719 |
| 1000284-53-6 | none | none | high | C18H36O2 | 284.482 | -15.583 |
| 1000018-59-6 | none | none | low | C10H15O2BrS | 279.197 | -14.078 |
| 100010-21-7 | none | none | none | C14H21NO | 219.327 | -4.2999 |
| 10000-51-8 | none | none | none | C14H15NO3 | 245.277 | 0.10503 |
| 100033-28-1 | low | none | high | C6H9N7 | 179.186 | -2.3035 |
| 100031-88-7 | none | none | high | C10H30O3Si4 | 310.689 | -53.619 |
| 1000018-51-8 | none | none | none | C10H10N2O2S2 | 254.333 | 1.3137 |
| 100007-40-7 | none | none | none | C31H42N4O7 | 582.695 | -0.42167 |
| 1000339-25-2 | none | none | none | C14H8N2OBrF | 319.133 | -1.9975 |
| 100-82-3 | none | none | none | C7H8NF | 125.146 | -3.4112 |
| 1000160-75-7 | none | none | low | C14H17O2BS | 260.164 | -20.35 |
| 1000171-05-0 | none | none | none | C27H37O3P | 440.562 | -24.592 |
| 1000279-69-5 | none | none | none | C20H19N2O3ClS | 402.901 | 5.7907 |
| 100007-87-2 | none | none | none | C16H9N2OBr | 325.164 | 0.88714 |
| 100-45-8 | none | none | high | C7H9N | 107.155 | -10.018 |
| 1000-83-5 | low | high | high | C2H6N2OS | 106.149 | -2.264 |
| 100-47-0 | high | none | high | C7H5N | 103.124 | -6.0498 |
| 1000289-40-6 | none | none | none | C7H4N2Br2S | 307.997 | -2.2608 |
| 100020-83-5 | none | none | low | C7H11O3B | 153.972 | -20.814 |
| 100020-34-6 | none | none | none | C13H18S2 | 238.418 | -0.23079 |
| 100-62-9 | low | none | none | C7H7N | 105.14 | -1.1924 |
| 100022-13-7 | none | none | none | HCl.C20H21NO4 | 339.39 | 2.3133 |
| 100-14-1 | high | high | low | C7H6NO2Cl | 171.583 | -7.5061 |
| 100-27-6 | low | none | none | C8H9NO3 | 167.163 | -9.2735 |
| 1000339-45-6 | none | none | high | C8H14O2F2 | 180.193 | -28.199 |
| 1000018-56-3 | none | none | none | C7H4N3O2Br | 242.032 | -0.39052 |
| 100004-93-1 | none | high | none | C16H11NO2 | 249.268 | -1.5746 |
| 100-92-5 | none | none | none | C11H17N | 163.263 | 1.1672 |
| 1000339-23-0 | none | none | none | C6H5N2O2Br | 217.022 | -3.3311 |
| 100011-00-5 | none | none | none | C15H24O2 | 236.354 | -18.044 |
| 100-17-4 | none | none | none | C7H7NO3 | 153.137 | -7.2945 |
| 100-70-9 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 1000-43-7 | high | high | high | C8H18Cl2Si | 213.223 | -31.848 |
| 10001-46-4 | none | none | none | C9H11N3O3 | 209.204 | 1.9565 |
| 1000269-66-8 | none | none | none | C12H20N4 | 220.319 | 0.5423 |