Chemical : Zinc iodide 3,4-dimethoxybenzen-1-ide (1/1/1)
Casrn : 738580-38-6 |
MolName : Zinc iodide 3,4-dimethoxybenzen-1-ide (1/1/1) |
MolecularFormula : I.Zn.C8H9O2 |
Smiles : COc(c[c-]cc1)c1OC.[Zn+2].[I-] |
InChI : InChI=1S/C8H9O2.HI.Zn/c1-9-7-5-3-4-6-8(7)10-2;;/h3,5-6H,1-2H3;1H;/q-1;;+2/p-1 |
InChIK : CQEUZVGREOQAJB-UHFFFAOYSA-M |
CanonicalSyTyLFy : 5f8a2356019c9939 |
TotalMolweight : 329.447 |
Molweight : 137.157 |
MonoisotopicMass : 137.060255 |
CLogP : 1.243 |
CLogS : -1.652 |
H Acceptors : 2 |
TotalSurfaceArea : 110.66 |
Relative PSA : 0.18073 |
PolarSurfaceArea : 18.46 |
Druglikeness : -2.0846 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : |
Shape Index : 0.6 |
Molecula Flexibility : 0.042111 |
Molecular Complexity : 0.63561 |
Fragments : 3 |
Non HAtoms : 10 |
NonCHAtoms : 2 |
Electronegative Atoms : 2 |
Rotatable Bond : 2 |
Rings Closures : 1 |
Small Rings : 1 |
Aromatic Rings : 1 |
Aromatic Atoms : 6 |
Sp3Atoms : 4 |
StereoCon : |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 100020-95-9 | high | none | low | C12H17OCl | 212.719 | -11.962 |
| 100021-84-9 | high | high | high | H3O4P.C18H36O2.C2H8N2 | 284.482 | -25.216 |
| 100-34-5 | none | none | none | Cl.C6H5N2 | 105.12 | -4.365 |
| 100-83-4 | high | none | low | C7H6O2 | 122.123 | -4.1407 |
| 1000018-23-4 | none | none | none | C12H17N3O3 | 251.285 | 2.8124 |
| 100-18-5 | none | none | none | C12H18 | 162.275 | -2.5088 |
| 100-46-9 | none | none | none | C7H9N | 107.155 | -2.0712 |
| 10001-51-1 | none | none | none | C9H18N2O | 170.255 | 5.9677 |
| 100005-79-6 | none | none | none | C12H9NS | 199.276 | -2.6106 |
| 1000339-34-3 | none | none | none | C11H12N3OBr | 282.14 | -5.9074 |
| 1000-22-2 | low | high | low | C6H14O2FPS | 200.213 | -11.052 |
| 1000018-49-4 | none | none | none | C14H19NO5S | 313.373 | 2.5797 |
| 100-71-0 | none | none | none | C7H9N | 107.155 | -2.2725 |
| 100-05-0 | none | none | none | Cl.C6H4N3O2 | 150.117 | -9.1371 |
| 100-00-5 | none | none | none | C6H4NO2Cl | 157.556 | -7.4592 |
| 1000198-80-0 | none | none | none | C11H14NF | 179.237 | -0.04876 |
| 100-38-9 | none | none | high | C6H15NS | 133.258 | 0.17671 |
| 100-53-8 | none | high | high | C7H8S | 124.207 | -6.3177 |
| 100-57-2 | high | low | low | C6H6OHg | 294.703 | -2.3891 |
| 1000068-42-7 | none | none | none | C10H11NO3BrFS | 324.169 | -2.2263 |
| 100-44-7 | high | high | none | C7H7Cl | 126.586 | -2.365 |
| 1000018-58-5 | none | none | none | C6H4NBr2Cl | 285.366 | -3.6 |
| 1000-68-6 | none | none | none | C3H9NO3S2 | 171.24 | -3.0843 |
| 100008-89-7 | none | none | none | C11H10N4O3 | 246.225 | -1.8465 |
| 100007-40-7 | none | none | none | C31H42N4O7 | 582.695 | -0.42167 |
| 017257-81-7 | none | none | none | C6H10O2 | 114.143 | 0.9106 |
| 1000339-22-9 | none | none | none | C8H5NO4F2 | 217.127 | -8.0943 |
| 1000018-51-8 | none | none | none | C10H10N2O2S2 | 254.333 | 1.3137 |
| 100-68-5 | none | none | none | C7H8S | 124.207 | -1.735 |
| 100-63-0 | high | high | none | C6H8N2 | 108.144 | -4.3224 |
| 1000017-94-6 | none | none | none | C8H5N2O2Cl | 196.593 | 2.9136 |
| 100-01-6 | none | none | none | C6H6N2O2 | 138.126 | -7.2389 |
| 1000-87-9 | none | none | none | C7H12 | 96.1723 | -2.6557 |
| 100-10-7 | none | high | high | C9H11NO | 149.192 | -1.8715 |
| 1000296-71-8 | none | none | high | C19H27NO8S3 | 493.62 | -2.9952 |
| 10001-46-4 | none | none | none | C9H11N3O3 | 209.204 | 1.9565 |
| 1000068-25-6 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |
| 1000017-93-5 | none | none | none | C8H5N2O2Cl | 196.593 | 2.9136 |
| 100004-92-0 | none | none | none | C16H11NO2 | 249.268 | -1.5746 |
| 100-75-4 | high | high | high | C5H10N2O | 114.147 | -0.86877 |
| 100-61-8 | high | none | none | C7H9N | 107.155 | -0.23765 |
| 100-47-0 | high | none | high | C7H5N | 103.124 | -6.0498 |
| 10002-97-8 | none | none | none | C18H30O2 | 278.434 | 0.24997 |
| 1000-16-4 | none | none | none | C13H30NO3P | 279.359 | -34.244 |
| 100-40-3 | none | none | high | C8H12 | 108.183 | -9.1684 |
| 1000-67-5 | none | none | high | C4H9O4S.Na | 153.177 | -10.412 |
| 10002-30-9 | none | none | none | C12H9NOS | 215.275 | 0.083087 |
| 1000017-97-9 | none | none | none | C10H11N3O2 | 205.216 | -1.3937 |
| 1000289-40-6 | none | none | none | C7H4N2Br2S | 307.997 | -2.2608 |
| 100031-76-3 | none | none | none | C30H44NO8P | 577.652 | -46.719 |
| 100-29-8 | none | none | none | C8H9NO3 | 167.163 | -8.928 |
| 100027-33-6 | none | none | none | I.C21H27N2O | 323.458 | 3.6949 |
| 1000339-23-0 | none | none | none | C6H5N2O2Br | 217.022 | -3.3311 |
| 1000017-92-4 | none | none | none | C6H4NBr2Cl | 285.366 | -3.6 |
| 1000025-93-3 | none | none | none | C20H17NO4 | 335.358 | -1.6731 |
| 100007-57-6 | none | none | none | C72H113N19O24S6 | 1821.19 | -13.821 |
| 100-77-6 | none | none | none | C6H4N2Cl.Cl | 139.565 | -4.1248 |
| 100-91-4 | none | none | high | C17H25NO3 | 291.39 | 3.3475 |
| 1000198-76-4 | none | none | none | C11H12NF3 | 215.217 | -5.8988 |
| 1000-90-4 | none | none | none | Zn.C4H7OS2.C4H7OS2 | 135.231 | -2.7683 |