Chemical : 7226-25-7
Casrn : 7226-25-7 |
MolName : 7226-25-7 |
MolecularFormula : Mo.Mo.C16H23N2P.C16H31N2P.C2HO2F3.C2HO2F3.C2H3O2F3.C2H3O2F3 |
Smiles : OC(C(F)(F)F)O.OC(C(F)(F)F)O.OC(C(F)(F)F)=O.OC(C(F)(F)F)=O.C(CC1)CCC1P(C1NCCCC1)C1NCCCC1.C(CC1)CCC1P(C1NCC=CC1)c1ncccc1.[Mo].[Mo] |
InChI : InChI=1S/C16H31N2P.C16H25N2P.2C2H3F3O2.2C2HF3O2.2Mo/c2*1-2-8-14(9-3-1)19(15-10-4-6-12-17-15)16-11-5-7-13-18-16;4*3-2(4,5)1(6)7;;/h14-18H,1-13H2;4-7,10,12,14,16,18H,1-3,8-9,11,13,19H2;2*1,6-7H;2*(H,6,7);; |
InChIK : SNFSEZLXAVELLA-UHFFFAOYSA-N |
CanonicalSyTyLFy : 9a03b5e3361237a8 |
TotalMolweight : 1208.76 |
Molweight : 274.347 |
MonoisotopicMass : 274.159885 |
CLogP : 3.5015 |
CLogS : -3.476 |
H Acceptors : 2 |
H Donors : 1 |
TotalSurfaceArea : 211.05 |
Relative PSA : 0.10628 |
PolarSurfaceArea : 38.51 |
Druglikeness : -21.203 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : |
Shape Index : 0.47368 |
Molecula Flexibility : 0.46444 |
Molecular Complexity : 0.74882 |
Fragments : 8 |
Non HAtoms : 19 |
NonCHAtoms : 3 |
Electronegative Atoms : 3 |
StereoCenters : 2 |
Rotatable Bond : 3 |
Rings Closures : 3 |
Small Rings : 3 |
Aromatic Rings : 1 |
Aromatic Atoms : 6 |
Sp3Atoms : 11 |
Symmetricatoms : 2 |
Aromatic Nitrogens : 1 |
BasicNitrogens : 1 |
StereoCon : unknown chirality |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 1000339-28-5 | none | none | none | C14H8N2OBrCl | 335.588 | -0.59356 |
| 100-82-3 | none | none | none | C7H8NF | 125.146 | -3.4112 |
| 100010-21-7 | none | none | none | C14H21NO | 219.327 | -4.2999 |
| 100019-40-7 | none | none | none | C14H15NO3 | 245.277 | -1.947 |
| 10001-82-8 | none | none | none | C24H26N4O5S | 482.559 | 9.4242 |
| 100-63-0 | high | high | none | C6H8N2 | 108.144 | -4.3224 |
| 10002-30-9 | none | none | none | C12H9NOS | 215.275 | 0.083087 |
| 10001-43-1 | none | none | none | C15H18N6O2 | 314.348 | 4.1828 |
| 1000339-55-8 | none | none | none | C9H7O2F3 | 204.147 | -12.197 |
| 1000-22-2 | low | high | low | C6H14O2FPS | 200.213 | -11.052 |
| 100012-67-7 | high | high | high | C12H12O5 | 236.222 | -19.846 |
| 10003-73-3 | none | none | none | HCl.C7H10N2 | 122.17 | -2.0712 |
| 100007-62-3 | none | none | high | C8H13NO | 139.197 | -8.1398 |
| 10000-42-7 | high | high | low | C20H18N4O3 | 362.388 | -5.7793 |
| 1000339-23-0 | none | none | none | C6H5N2O2Br | 217.022 | -3.3311 |
| 100003-85-8 | high | high | none | C13H8N2OCl2S | 311.192 | 1.0858 |
| 1000339-51-4 | none | none | none | C7H4NO4F | 185.11 | -8.2861 |
| 100-38-9 | none | none | high | C6H15NS | 133.258 | 0.17671 |
| 100013-07-8 | none | none | none | C18H32B.Li | 259.263 | -11.013 |
| 1000068-65-4 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |
| 1000198-80-0 | none | none | none | C11H14NF | 179.237 | -0.04876 |
| 1000-30-2 | none | none | high | C9H16O | 140.225 | -7.4662 |
| 10000-20-1 | none | low | high | C12H32N2Si2 | 260.572 | -64.51 |
| 100-71-0 | none | none | none | C7H9N | 107.155 | -2.2725 |
| 100010-99-9 | none | none | none | C11H24O2 | 188.31 | -23.185 |
| 10001-46-4 | none | none | none | C9H11N3O3 | 209.204 | 1.9565 |
| 1000-83-5 | low | high | high | C2H6N2OS | 106.149 | -2.264 |
| 1000-50-6 | none | none | high | C6H15ClSi | 150.724 | -84.768 |
| 100-46-9 | none | none | none | C7H9N | 107.155 | -2.0712 |
| 100008-36-4 | none | none | none | C17H22O2 | 258.36 | -5.6379 |
| 1000068-42-7 | none | none | none | C10H11NO3BrFS | 324.169 | -2.2263 |
| 100023-32-3 | high | high | none | CH3O4S.C20H19N2O | 303.384 | 0.7545 |
| 100021-81-6 | none | none | none | H3O4P.C20H42N2O | 326.566 | -22.282 |
| 100-62-9 | low | none | none | C7H7N | 105.14 | -1.1924 |
| 100-90-3 | none | none | none | C14H16N4O3S | 320.372 | 4.7301 |
| 1000018-52-9 | none | none | none | C11H12N2O2S2 | 268.36 | 1.3179 |
| 10001-13-5 | none | none | high | C12H22N2O | 210.32 | 3.9217 |
| 10-18-2004 | none | none | none | C6H8OS2 | 160.261 | -3.1913 |
| 100-10-7 | none | high | high | C9H11NO | 149.192 | -1.8715 |
| 1000-68-6 | none | none | none | C3H9NO3S2 | 171.24 | -3.0843 |
| 1000017-92-4 | none | none | none | C6H4NBr2Cl | 285.366 | -3.6 |
| 1000018-48-3 | none | none | none | C12H15NO4S | 269.32 | 1.5148 |
| 1000289-40-6 | none | none | none | C7H4N2Br2S | 307.997 | -2.2608 |
| 100-86-7 | none | none | none | C10H14O | 150.22 | -2.4187 |
| 100004-54-4 | none | high | none | C4H8Te | 183.708 | -3.9699 |
| 1000198-76-4 | none | none | none | C11H12NF3 | 215.217 | -5.8988 |
| 1000284-53-6 | none | none | high | C18H36O2 | 284.482 | -15.583 |
| 1000-56-2 | none | none | none | C3H7O4S.Na | 139.151 | -6.9141 |
| 100005-79-6 | none | none | none | C12H9NS | 199.276 | -2.6106 |
| 100-01-6 | none | none | none | C6H6N2O2 | 138.126 | -7.2389 |
| 10-00-4 | none | none | none | C28H34O8 | 498.57 | -4.8409 |
| 100-16-3 | low | high | none | C6H7N3O2 | 153.141 | -9.8627 |
| 017257-81-7 | none | none | none | C6H10O2 | 114.143 | 0.9106 |
| 100-29-8 | none | none | none | C8H9NO3 | 167.163 | -8.928 |
| 100004-92-0 | none | none | none | C16H11NO2 | 249.268 | -1.5746 |
| 100-87-8 | none | none | none | C7H8O3S | 172.204 | -10.732 |
| 100-70-9 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 100-76-5 | none | none | high | C7H13N | 111.187 | 3.5517 |
| 1000-41-5 | none | none | low | C10H18O | 154.252 | -9.05 |
| 1000339-34-3 | none | none | none | C11H12N3OBr | 282.14 | -5.9074 |