Chemical : PUBCHEM_71311126
Casrn : 67292-28-8 |
MolName : PUBCHEM_71311126 |
MolecularFormula : Mo.Fe.C17H14P.C17H14P.CO.CO.CO.CO |
Smiles : [C-]#[O+].[C-]#[O+].[C-]#[O+].[C-]#[O+].c1ccc[c-]1P(c1ccccc1)c1ccccc1.c1ccc[c-]1P(c1ccccc1)c1ccccc1.[Fe+2].[Mo] |
InChI : InChI=1S/2C17H14P.4CO.Fe.Mo/c2*1-3-9-15(10-4-1)18(17-13-7-8-14-17)16-11-5-2-6-12-16;4*1-2;;/h2*1-14H;;;;;;/q2*-1;;;;;+2; |
InChIK : ZHNSVORDFDTSPT-UHFFFAOYSA-N |
CanonicalSyTyLFy : 19109d7aa58adb62 |
TotalMolweight : 762.369 |
Molweight : 249.272 |
MonoisotopicMass : 249.083312 |
CLogP : 4.4306 |
CLogS : -4.87 |
TotalSurfaceArea : 187.32 |
PolarSurfaceArea : 13.59 |
Druglikeness : -11.698 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : |
Shape Index : 0.5 |
Molecula Flexibility : 0.39355 |
Molecular Complexity : 0.60895 |
Fragments : 8 |
Non HAtoms : 18 |
NonCHAtoms : 1 |
Electronegative Atoms : 1 |
Rotatable Bond : 3 |
Rings Closures : 3 |
Small Rings : 3 |
Aromatic Rings : 3 |
Aromatic Atoms : 17 |
Sp3Atoms : 2 |
Symmetricatoms : 10 |
StereoCon : |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 100021-46-3 | none | none | none | C9H11NO2 | 165.191 | -3.1955 |
| 10003-95-9 | none | none | none | C10H18N2O17P4 | 562.146 | -25.989 |
| 100007-87-2 | none | none | none | C16H9N2OBr | 325.164 | 0.88714 |
| 10001-52-2 | high | high | none | C11H10N6O3S | 306.305 | 6.7202 |
| 100-93-6 | high | high | high | C19H18N2O2S | 338.43 | -12.848 |
| 1000120-98-8 | high | none | high | C230H305N67O122P19S19 | 7158.06 | -20.81 |
| 10-13-2009 | none | none | none | C15H14O5 | 274.271 | -1.4702 |
| 100019-64-5 | none | none | none | C9H10N2O7FP | 308.157 | -34.083 |
| 1000339-24-1 | none | none | none | C7H4NOF | 137.113 | -7.3916 |
| 100020-95-9 | high | none | low | C12H17OCl | 212.719 | -11.962 |
| 1000-16-4 | none | none | none | C13H30NO3P | 279.359 | -34.244 |
| 1000304-40-4 | none | none | none | C11H17NO | 179.262 | 2.2651 |
| 100-86-7 | none | none | none | C10H14O | 150.22 | -2.4187 |
| 100-17-4 | none | none | none | C7H7NO3 | 153.137 | -7.2945 |
| 100033-12-3 | none | none | none | C11H10N3O2Br | 296.123 | -13.354 |
| 1000-41-5 | none | none | low | C10H18O | 154.252 | -9.05 |
| 1000-56-2 | none | none | none | C3H7O4S.Na | 139.151 | -6.9141 |
| 1000279-69-5 | none | none | none | C20H19N2O3ClS | 402.901 | 5.7907 |
| 1000-83-5 | low | high | high | C2H6N2OS | 106.149 | -2.264 |
| 100-44-7 | high | high | none | C7H7Cl | 126.586 | -2.365 |
| 1000-63-1 | none | none | high | C8H18O | 130.23 | -19.78 |
| 100-13-0 | none | none | low | C8H7NO2 | 149.149 | -10.212 |
| 100-06-1 | none | none | none | C9H10O2 | 150.176 | -1.6836 |
| 100-79-8 | none | low | none | C6H12O3 | 132.158 | -9.8672 |
| 1000339-32-1 | none | none | none | C11H14NF | 179.237 | 0.6275 |
| 10001-13-5 | none | none | high | C12H22N2O | 210.32 | 3.9217 |
| 100023-32-3 | high | high | none | CH3O4S.C20H19N2O | 303.384 | 0.7545 |
| 100021-82-7 | none | none | none | H3O4P.C18H38N2O | 298.513 | -22.282 |
| 1000269-71-5 | none | none | high | C12H18N2O2 | 222.287 | -10.925 |
| 1000160-97-3 | none | none | none | C24H28N2O3.C11H8O3 | 392.497 | 1.9926 |
| 100-16-3 | low | high | none | C6H7N3O2 | 153.141 | -9.8627 |
| 10000-51-8 | none | none | none | C14H15NO3 | 245.277 | 0.10503 |
| 10002-97-8 | none | none | none | C18H30O2 | 278.434 | 0.24997 |
| 100010-21-7 | none | none | none | C14H21NO | 219.327 | -4.2999 |
| 100011-01-6 | none | none | none | C9H18O2 | 158.24 | -2.3462 |
| 100-41-4 | high | high | high | C8H10 | 106.167 | -2.68 |
| 100004-54-4 | none | high | none | C4H8Te | 183.708 | -3.9699 |
| 100016-58-8 | none | high | none | C19H19NO5 | 341.362 | 1.8385 |
| 100012-49-5 | none | none | none | C10H2O4Br4 | 505.738 | -8.4981 |
| 1000171-05-0 | none | none | none | C27H37O3P | 440.562 | -24.592 |
| 100018-96-0 | high | high | none | C20H39O2I | 438.428 | -31.232 |
| 100-09-4 | none | none | none | C8H8O3 | 152.149 | -1.597 |
| 100009-92-5 | none | none | none | C20H23NO4 | 341.406 | 4.6216 |
| 1000269-65-7 | none | none | none | C12H19N3 | 205.304 | 0.25629 |
| 10001-51-1 | none | none | none | C9H18N2O | 170.255 | 5.9677 |
| 100-54-9 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 100-58-3 | none | none | none | Br.C6H5Mg | 101.411 | -2.3575 |
| 1000018-52-9 | none | none | none | C11H12N2O2S2 | 268.36 | 1.3179 |
| 100017-22-9 | high | high | high | C5H8O2 | 100.117 | -8.1063 |
| 1000339-27-4 | none | none | none | C14H8N3O3Br | 346.14 | -5.8142 |
| 1000-23-3 | high | high | low | C4H6O4Cl2Sn | 307.704 | -8.6766 |
| 1000-44-8 | high | high | low | C7H7Cl | 126.586 | -8.5908 |
| 1000339-25-2 | none | none | none | C14H8N2OBrF | 319.133 | -1.9975 |
| 100-25-4 | none | none | none | C6H4N2O4 | 168.108 | -7.74 |
| 100-87-8 | none | none | none | C7H8O3S | 172.204 | -10.732 |
| 100004-81-7 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
| 1000017-93-5 | none | none | none | C8H5N2O2Cl | 196.593 | 2.9136 |
| 100-81-2 | none | none | none | C8H11N | 121.182 | -2.1005 |
| 100-67-4 | none | none | none | K.C6H5O | 93.1047 | -2.2548 |
| 1000018-21-2 | none | none | none | C17H25N3O6S | 399.467 | -41.344 |