Chemical : PUBCHEM_71310787
Casrn : 1172596-22-3 |
MolName : PUBCHEM_71310787 |
MolecularFormula : NMo.C18H16OSi.C18H16OSi.C18H16OSi.C5H5N |
Smiles : N#[Mo].O[Si](c1ccccc1)(c1ccccc1)c1ccccc1.O[Si](c1ccccc1)(c1ccccc1)c1ccccc1.O[Si](c1ccccc1)(c1ccccc1)c1ccccc1.c1ccncc1 |
InChI : InChI=1S/3C18H16OSi.C5H5N.Mo.N/c3*19-20(16-10-4-1-5-11-16,17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-2-4-6-5-3-1;;/h3*1-15,19H;1-5H;; |
InChIK : GENVFRBCNICPGG-UHFFFAOYSA-N |
CanonicalSyTyLFy : 7443c7aee1997790 |
TotalMolweight : 1018.28 |
Molweight : 276.41 |
MonoisotopicMass : 276.097042 |
CLogP : 4.149 |
CLogS : -1.975 |
H Acceptors : 1 |
H Donors : 1 |
TotalSurfaceArea : 212.63 |
Relative PSA : 0.061609 |
PolarSurfaceArea : 20.23 |
Druglikeness : -19.489 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : high |
Irritant : high |
Nasty Functions : |
Shape Index : 0.45 |
Molecula Flexibility : 0.46944 |
Molecular Complexity : 0.55597 |
Fragments : 5 |
Non HAtoms : 20 |
NonCHAtoms : 2 |
Electronegative Atoms : 1 |
Rotatable Bond : 3 |
Rings Closures : 3 |
Small Rings : 3 |
Aromatic Rings : 3 |
Aromatic Atoms : 18 |
Sp3Atoms : 1 |
Symmetricatoms : 14 |
StereoCon : |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 100-81-2 | none | none | none | C8H11N | 121.182 | -2.1005 |
| 1000025-59-1 | none | none | none | C14H11O3Cl | 262.691 | -1.449 |
| 1000-56-2 | none | none | none | C3H7O4S.Na | 139.151 | -6.9141 |
| 1000-63-1 | none | none | high | C8H18O | 130.23 | -19.78 |
| 100-33-4 | none | none | none | C19H24N4O2 | 340.426 | -7.2784 |
| 100-14-1 | high | high | low | C7H6NO2Cl | 171.583 | -7.5061 |
| 100009-01-6 | none | none | none | C15H13N3O3 | 283.286 | -2.3895 |
| 100007-57-6 | none | none | none | C72H113N19O24S6 | 1821.19 | -13.821 |
| 100002-29-7 | none | none | none | C12H18N2O3 | 238.286 | 2.8956 |
| 100-38-9 | none | none | high | C6H15NS | 133.258 | 0.17671 |
| 100011-01-6 | none | none | none | C9H18O2 | 158.24 | -2.3462 |
| 100-56-1 | high | low | low | C6H5ClHg | 313.149 | -2.3575 |
| 100005-68-3 | none | none | none | C13H12O4 | 232.234 | -4.9451 |
| 1000335-27-2 | none | none | none | C10H15N4OCl | 242.709 | 0.81574 |
| 100003-81-4 | high | high | none | C8H7N2OClS | 214.676 | 1.4208 |
| 1000-69-7 | high | none | low | C7H18SSn | 252.996 | -9.6969 |
| 100-22-1 | high | high | none | C10H16N2 | 164.251 | 0.40939 |
| 1000017-97-9 | none | none | none | C10H11N3O2 | 205.216 | -1.3937 |
| 100027-33-6 | none | none | none | I.C21H27N2O | 323.458 | 3.6949 |
| 1000-84-6 | none | none | high | C4H9NO | 87.1215 | -6.3779 |
| 100021-46-3 | none | none | none | C9H11NO2 | 165.191 | -3.1955 |
| 10001-43-1 | none | none | none | C15H18N6O2 | 314.348 | 4.1828 |
| 100004-94-2 | none | none | none | C13H11NO2 | 213.235 | -1.5864 |
| 100-15-2 | none | high | none | C7H8N2O2 | 152.153 | -5.7806 |
| 1000339-31-0 | none | none | high | C12H16NCl | 209.719 | 0.65299 |
| 1000068-42-7 | none | none | none | C10H11NO3BrFS | 324.169 | -2.2263 |
| 1000018-13-2 | none | none | none | C11H14NO2Br | 272.141 | -5.4951 |
| 1000018-44-9 | none | none | none | C13H16N2O5 | 280.279 | -2.3885 |
| 10003-67-5 | none | none | none | C33H62O6 | 554.849 | -22.973 |
| 1000-22-2 | low | high | low | C6H14O2FPS | 200.213 | -11.052 |
| 100005-12-7 | none | none | low | C11H10NCl | 191.66 | 2.2675 |
| 10003-69-7 | none | none | none | C10H14O8S4 | 390.477 | 0.2775 |
| 1000160-75-7 | none | none | low | C14H17O2BS | 260.164 | -20.35 |
| 100-65-2 | high | none | none | C6H7NO | 109.128 | -1.548 |
| 100-50-5 | none | none | high | C7H10O | 110.155 | -9.6048 |
| 10-35-5 | none | none | none | C4H6O2BrF | 184.992 | -23.473 |
| 100031-92-3 | none | none | high | C10H30OSi4 | 278.691 | -53.619 |
| 100007-87-2 | none | none | none | C16H9N2OBr | 325.164 | 0.88714 |
| 1000068-65-4 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |
| 100-23-2 | none | high | none | C8H10N2O2 | 166.179 | -5.0759 |
| 1000068-26-7 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |
| 100010-21-7 | none | none | none | C14H21NO | 219.327 | -4.2999 |
| 100-63-0 | high | high | none | C6H8N2 | 108.144 | -4.3224 |
| 1000339-36-5 | none | none | none | C16H19NO3S | 305.397 | -3.4866 |
| 100019-40-7 | none | none | none | C14H15NO3 | 245.277 | -1.947 |
| 100-93-6 | high | high | high | C19H18N2O2S | 338.43 | -12.848 |
| 100020-34-6 | none | none | none | C13H18S2 | 238.418 | -0.23079 |
| 100007-55-4 | none | none | none | C35H39O19 | 763.676 | -1.2907 |
| 1000-41-5 | none | none | low | C10H18O | 154.252 | -9.05 |
| 1000279-69-5 | none | none | none | C20H19N2O3ClS | 402.901 | 5.7907 |
| 1000-68-6 | none | none | none | C3H9NO3S2 | 171.24 | -3.0843 |
| 100-92-5 | none | none | none | C11H17N | 163.263 | 1.1672 |
| 100018-96-0 | high | high | none | C20H39O2I | 438.428 | -31.232 |
| 100033-28-1 | low | none | high | C6H9N7 | 179.186 | -2.3035 |
| 100019-64-5 | none | none | none | C9H10N2O7FP | 308.157 | -34.083 |
| 100-94-7 | none | none | none | Cl.C16H20N | 226.342 | -1.9788 |
| 1000166-63-1 | none | high | none | C20H23N8O2Br | 487.361 | -0.90793 |
| 100-83-4 | high | none | low | C7H6O2 | 122.123 | -4.1407 |
| 100033-12-3 | none | none | none | C11H10N3O2Br | 296.123 | -13.354 |
| 10001-52-2 | high | high | none | C11H10N6O3S | 306.305 | 6.7202 |