Chemical : (1E,5E)-2,6-Diethoxy-4,8-dimethyl-1,3,5,7-tetrazocine
Casrn : 86146-62-5 |
MolName : (1E,5E)-2,6-Diethoxy-4,8-dimethyl-1,3,5,7-tetrazocine |
MolecularFormula : C10H16N4O2 |
Smiles : CCO/C1=N/C(C)=N/C(/OCC)=N\C(C)=N1 |
InChI : InChI=1S/C10H16N4O2/c1-5-15-9-11-7(3)13-10(16-6-2)14-8(4)12-9/h5-6H2,1-4H3 |
InChIK : ZVTWNXTXRJAPMV-UHFFFAOYSA-N |
CanonicalSyTyLFy : dab4f78810790266 |
TotalMolweight : 224.263 |
Molweight : 224.263 |
MonoisotopicMass : 224.127326 |
CLogP : 1.9514 |
CLogS : -3.112 |
H Acceptors : 6 |
TotalSurfaceArea : 188.44 |
Relative PSA : 0.35046 |
PolarSurfaceArea : 67.9 |
Druglikeness : -2.1964 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : |
Shape Index : 0.6875 |
Molecula Flexibility : 0.30837 |
Molecular Complexity : 0.66348 |
Fragments : 1 |
Non HAtoms : 16 |
NonCHAtoms : 6 |
Electronegative Atoms : 6 |
Rotatable Bond : 4 |
Rings Closures : 1 |
Sp3Atoms : 8 |
Symmetricatoms : 8 |
BasicNitrogens : 4 |
StereoCon : |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 100010-02-4 | none | none | none | C14H23NO | 221.343 | -6.1109 |
| 10-35-5 | none | none | none | C4H6O2BrF | 184.992 | -23.473 |
| 100-89-0 | none | none | low | C18H36O6B2 | 370.1 | -16.157 |
| 1000339-55-8 | none | none | none | C9H7O2F3 | 204.147 | -12.197 |
| 1000017-94-6 | none | none | none | C8H5N2O2Cl | 196.593 | 2.9136 |
| 100003-85-8 | high | high | none | C13H8N2OCl2S | 311.192 | 1.0858 |
| 100-73-2 | high | none | none | C6H8O2 | 112.128 | -6.3422 |
| 1000339-24-1 | none | none | none | C7H4NOF | 137.113 | -7.3916 |
| 100-57-2 | high | low | low | C6H6OHg | 294.703 | -2.3891 |
| 100009-88-9 | none | none | none | C18H45N7 | 359.604 | -4.1108 |
| 100021-46-3 | none | none | none | C9H11NO2 | 165.191 | -3.1955 |
| 100009-23-2 | none | none | high | C17H22 | 226.362 | -9.7346 |
| 10003-73-3 | none | none | none | HCl.C7H10N2 | 122.17 | -2.0712 |
| 100004-80-6 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
| 1000018-13-2 | none | none | none | C11H14NO2Br | 272.141 | -5.4951 |
| 100027-27-8 | none | none | none | CH3I.C20H24N2 | 292.425 | 3.4994 |
| 100020-34-6 | none | none | none | C13H18S2 | 238.418 | -0.23079 |
| 10003-42-6 | none | none | none | C11H11NO4 | 221.211 | -4.7046 |
| 100009-92-5 | none | none | none | C20H23NO4 | 341.406 | 4.6216 |
| 100-01-6 | none | none | none | C6H6N2O2 | 138.126 | -7.2389 |
| 1000198-80-0 | none | none | none | C11H14NF | 179.237 | -0.04876 |
| 1000-57-3 | high | none | low | C6H16SSn | 238.969 | -7.4261 |
| 1000018-59-6 | none | none | low | C10H15O2BrS | 279.197 | -14.078 |
| 100-65-2 | high | none | none | C6H7NO | 109.128 | -1.548 |
| 1000339-29-6 | none | none | none | C14H15N2OBr | 307.19 | -5.8756 |
| 100-02-7 | none | none | none | C6H5NO3 | 139.11 | -7.5665 |
| 1000269-66-8 | none | none | none | C12H20N4 | 220.319 | 0.5423 |
| 1000171-05-0 | none | none | none | C27H37O3P | 440.562 | -24.592 |
| 100-96-9 | high | none | none | C7H10N2O | 138.169 | -1.7412 |
| 1000018-22-3 | none | none | none | C16H22N3O4Br | 400.272 | -33.051 |
| 100004-54-4 | none | high | none | C4H8Te | 183.708 | -3.9699 |
| 100-91-4 | none | none | high | C17H25NO3 | 291.39 | 3.3475 |
| 100-76-5 | none | none | high | C7H13N | 111.187 | 3.5517 |
| 100-69-6 | none | none | none | C7H7N | 105.14 | -4.4598 |
| 100-44-7 | high | high | none | C7H7Cl | 126.586 | -2.365 |
| 100-79-8 | none | low | none | C6H12O3 | 132.158 | -9.8672 |
| 1000-40-4 | high | none | low | C10H24S2Sn | 327.143 | -7.0269 |
| 1000-69-7 | high | none | low | C7H18SSn | 252.996 | -9.6969 |
| 1000198-76-4 | none | none | none | C11H12NF3 | 215.217 | -5.8988 |
| 10001-51-1 | none | none | none | C9H18N2O | 170.255 | 5.9677 |
| 1000304-40-4 | none | none | none | C11H17NO | 179.262 | 2.2651 |
| 100-26-5 | none | none | none | C7H5NO4 | 167.12 | -1.5746 |
| 1000-36-8 | none | none | none | C11H25O3P | 236.29 | -27.011 |
| 100-51-6 | high | high | high | C7H8O | 108.14 | -2.2456 |
| 100008-36-4 | none | none | none | C17H22O2 | 258.36 | -5.6379 |
| 1000-46-0 | none | none | none | C7H18Ge | 174.83 | -4.6976 |
| 1000339-26-3 | none | none | none | C14H7N2OBrCl2 | 370.033 | -0.59356 |
| 1000339-22-9 | none | none | none | C8H5NO4F2 | 217.127 | -8.0943 |
| 1000068-26-7 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |
| 1000018-40-5 | low | high | none | C11H16N2O2S | 240.326 | 1.4856 |
| 1000017-98-0 | none | none | none | C8H4N2O2BrCl | 275.489 | -2.5326 |
| 100-12-9 | none | none | none | C8H9NO2 | 151.164 | -7.7443 |
| 1000010-11-6 | none | none | none | C28H44N2O2 | 440.669 | -21.689 |
| 1000-87-9 | none | none | none | C7H12 | 96.1723 | -2.6557 |
| 1000018-48-3 | none | none | none | C12H15NO4S | 269.32 | 1.5148 |
| 1000-16-4 | none | none | none | C13H30NO3P | 279.359 | -34.244 |
| 100019-64-5 | none | none | none | C9H10N2O7FP | 308.157 | -34.083 |
| 1000-30-2 | none | none | high | C9H16O | 140.225 | -7.4662 |
| 100-95-8 | none | none | none | Cl.C23H41N2O | 361.592 | -17.647 |
| 1000-41-5 | none | none | low | C10H18O | 154.252 | -9.05 |