Chemical : PUBCHEM_71350020
Casrn : 174462-51-2 |
MolName : PUBCHEM_71350020 |
MolecularFormula : Mo.NiS.Mn |
Smiles : S=[Ni].[Mn].[Mo] |
InChI : InChI=1S/Mn.Mo.Ni.S |
InChIK : LMWIHKCCOBVBLZ-UHFFFAOYSA-N |
CanonicalSyTyLFy : a2dc65aa3554a7bc |
TotalMolweight : 241.637 |
Molweight : 90.759 |
MonoisotopicMass : 89.907416 |
CLogS : -0.53 |
TotalSurfaceArea : 28 |
Relative PSA : 1 |
PolarSurfaceArea : 32.09 |
Druglikeness : -3.9275 |
Mutagenic : low |
Tumorigenic : low |
Reproductive Effective : low |
Irritant : high |
Nasty Functions : unwanted atom |
Shape Index : 1 |
Fragments : 3 |
Non HAtoms : 2 |
NonCHAtoms : 2 |
Metal Atoms : 1 |
Electronegative Atoms : 1 |
Sp3Atoms : 1 |
StereoCon : |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 1000018-51-8 | none | none | none | C10H10N2O2S2 | 254.333 | 1.3137 |
| 100021-47-4 | none | none | none | C13H17N5O6 | 339.307 | -2.7249 |
| 1000-57-3 | high | none | low | C6H16SSn | 238.969 | -7.4261 |
| 10-35-5 | none | none | none | C4H6O2BrF | 184.992 | -23.473 |
| 100-57-2 | high | low | low | C6H6OHg | 294.703 | -2.3891 |
| 100-26-5 | none | none | none | C7H5NO4 | 167.12 | -1.5746 |
| 1000-58-4 | high | high | high | C4H8Cl4Si | 226.006 | -54.611 |
| 100-28-7 | high | low | low | C7H4N2O3 | 164.12 | -21.552 |
| 100007-40-7 | none | none | none | C31H42N4O7 | 582.695 | -0.42167 |
| 100-10-7 | none | high | high | C9H11NO | 149.192 | -1.8715 |
| 1000-30-2 | none | none | high | C9H16O | 140.225 | -7.4662 |
| 100022-13-7 | none | none | none | HCl.C20H21NO4 | 339.39 | 2.3133 |
| 100-05-0 | none | none | none | Cl.C6H4N3O2 | 150.117 | -9.1371 |
| 100009-99-2 | low | high | none | C21H25NO4 | 355.433 | 2.9337 |
| 1000018-13-2 | none | none | none | C11H14NO2Br | 272.141 | -5.4951 |
| 100027-90-5 | high | high | none | C20H26N2Cl2.HCl.HCl | 365.346 | 4.1664 |
| 1000-68-6 | none | none | none | C3H9NO3S2 | 171.24 | -3.0843 |
| 1000269-51-1 | none | none | none | C13H12NO4B | 257.052 | -12.285 |
| 1000018-23-4 | none | none | none | C12H17N3O3 | 251.285 | 2.8124 |
| 100-39-0 | high | high | none | C7H7Br | 171.037 | -7.8241 |
| 1000-63-1 | none | none | high | C8H18O | 130.23 | -19.78 |
| 1000-46-0 | none | none | none | C7H18Ge | 174.83 | -4.6976 |
| 100021-82-7 | none | none | none | H3O4P.C18H38N2O | 298.513 | -22.282 |
| 1000010-11-6 | none | none | none | C28H44N2O2 | 440.669 | -21.689 |
| 1000017-93-5 | none | none | none | C8H5N2O2Cl | 196.593 | 2.9136 |
| 100-07-2 | high | high | low | C8H7O2Cl | 170.595 | -10.49 |
| 100-71-0 | none | none | none | C7H9N | 107.155 | -2.2725 |
| 1000018-59-6 | none | none | low | C10H15O2BrS | 279.197 | -14.078 |
| 100005-01-4 | none | none | high | C8H21BrSSi2 | 285.397 | -52.815 |
| 100007-87-2 | none | none | none | C16H9N2OBr | 325.164 | 0.88714 |
| 100-00-5 | none | none | none | C6H4NO2Cl | 157.556 | -7.4592 |
| 10001-08-8 | none | none | high | C11H22N2O | 198.309 | -3.1037 |
| 100019-40-7 | none | none | none | C14H15NO3 | 245.277 | -1.947 |
| 1000-83-5 | low | high | high | C2H6N2OS | 106.149 | -2.264 |
| 100020-34-6 | none | none | none | C13H18S2 | 238.418 | -0.23079 |
| 100004-80-6 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
| 1000068-23-4 | none | low | none | C14H18NO5B | 291.11 | -44.603 |
| 100-51-6 | high | high | high | C7H8O | 108.14 | -2.2456 |
| 100-93-6 | high | high | high | C19H18N2O2S | 338.43 | -12.848 |
| 1000160-97-3 | none | none | none | C24H28N2O3.C11H8O3 | 392.497 | 1.9926 |
| 100-69-6 | none | none | none | C7H7N | 105.14 | -4.4598 |
| 100-48-1 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 100012-49-5 | none | none | none | C10H2O4Br4 | 505.738 | -8.4981 |
| 10003-67-5 | none | none | none | C33H62O6 | 554.849 | -22.973 |
| 100-75-4 | high | high | high | C5H10N2O | 114.147 | -0.86877 |
| 1000269-68-0 | none | none | none | C14H24N4 | 248.373 | 0.99367 |
| 1000-44-8 | high | high | low | C7H7Cl | 126.586 | -8.5908 |
| 10003-42-6 | none | none | none | C11H11NO4 | 221.211 | -4.7046 |
| 1000339-28-5 | none | none | none | C14H8N2OBrCl | 335.588 | -0.59356 |
| 100-46-9 | none | none | none | C7H9N | 107.155 | -2.0712 |
| 10001-51-1 | none | none | none | C9H18N2O | 170.255 | 5.9677 |
| 017257-81-7 | none | none | none | C6H10O2 | 114.143 | 0.9106 |
| 100001-06-7 | none | none | none | I.C20H28NO | 298.448 | -2.3411 |
| 1000339-52-5 | none | none | none | C7H3N2O2F | 166.111 | -12.761 |
| 100008-84-2 | none | none | none | C22H14N2O2 | 338.365 | 3.1859 |
| 1000018-49-4 | none | none | none | C14H19NO5S | 313.373 | 2.5797 |
| 100-61-8 | high | none | none | C7H9N | 107.155 | -0.23765 |
| 100016-73-7 | high | high | high | C6H5OCl.C10H16O.CH2O | 152.236 | -3.7075 |
| 1000-82-4 | low | high | high | C2H6N2O2 | 90.0816 | 0.41759 |
| 1000025-59-1 | none | none | none | C14H11O3Cl | 262.691 | -1.449 |