Chemical : (2-Butyl-1-benzofuran-3-yl)(4-{[2-(ethylamino)(~2~H_4_)ethyl]oxy}-3,5-diiodophenyl)methanone--hydrogen chloride (1/1)
Casrn : 1189960-80-2 |
MolName : (2-Butyl-1-benzofuran-3-yl)(4-{[2-(ethylamino)(~2~H_4_)ethyl]oxy}-3,5-diiodophenyl)methanone--hydrogen chloride (1/1) |
MolecularFormula : C23H21NO3D4I2.HCl |
Smiles : [2H]C([2H])(C([2H])([2H])Oc(c(I)cc(C(c1c(CCCC)oc2c1cccc2)=O)c1)c1I)NCC.Cl |
InChI : InChI=1S/C23H25I2NO3.ClH/c1-3-5-9-20-21(16-8-6-7-10-19(16)29-20)22(27)15-13-17(24)23(18(25)14-15)28-12-11-26-4-2;/h6-8,10,13-14,26H,3-5,9,11-12H2,1-2H3;1H/i11D2,12D2; |
InChIK : OCQPMJVGWGJLLG-ZYMFQSNRSA-N |
CanonicalSyTyLFy : 756194c9e5cad7f6 |
TotalMolweight : 657.741 |
Molweight : 621.28 |
MonoisotopicMass : 621.01709 |
CLogP : 5.6073 |
CLogS : -8.077 |
H Acceptors : 4 |
H Donors : 1 |
TotalSurfaceArea : 356.16 |
Relative PSA : 0.13648 |
PolarSurfaceArea : 51.47 |
Druglikeness : -3.3029 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : unwanted atom |
Shape Index : 0.51515 |
Molecula Flexibility : 0.54975 |
Molecular Complexity : 0.91737 |
Fragments : 2 |
Non HAtoms : 33 |
NonCHAtoms : 10 |
Electronegative Atoms : 6 |
Rotatable Bond : 10 |
Rings Closures : 3 |
Small Rings : 3 |
Aromatic Rings : 3 |
Aromatic Atoms : 15 |
Sp3Atoms : 10 |
Symmetricatoms : 5 |
Amines : 1 |
AlkylAmines : 1 |
BasicNitrogens : 1 |
StereoCon : |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 100005-68-3 | none | none | none | C13H12O4 | 232.234 | -4.9451 |
| 1000068-23-4 | none | low | none | C14H18NO5B | 291.11 | -44.603 |
| 1000198-80-0 | none | none | none | C11H14NF | 179.237 | -0.04876 |
| 10000-51-8 | none | none | none | C14H15NO3 | 245.277 | 0.10503 |
| 1000339-55-8 | none | none | none | C9H7O2F3 | 204.147 | -12.197 |
| 100-69-6 | none | none | none | C7H7N | 105.14 | -4.4598 |
| 100032-79-9 | none | high | none | C6H6N3O2Br.HCl | 232.037 | -11.653 |
| 100031-98-9 | none | none | high | C12H29O4F3Si4 | 406.696 | -100.78 |
| 1000160-75-7 | none | none | low | C14H17O2BS | 260.164 | -20.35 |
| 1000018-23-4 | none | none | none | C12H17N3O3 | 251.285 | 2.8124 |
| 10-00-4 | none | none | none | C28H34O8 | 498.57 | -4.8409 |
| 100-14-1 | high | high | low | C7H6NO2Cl | 171.583 | -7.5061 |
| 10001-08-8 | none | none | high | C11H22N2O | 198.309 | -3.1037 |
| 1000304-40-4 | none | none | none | C11H17NO | 179.262 | 2.2651 |
| 100-77-6 | none | none | none | C6H4N2Cl.Cl | 139.565 | -4.1248 |
| 1000339-26-3 | none | none | none | C14H7N2OBrCl2 | 370.033 | -0.59356 |
| 100019-40-7 | none | none | none | C14H15NO3 | 245.277 | -1.947 |
| 100-65-2 | high | none | none | C6H7NO | 109.128 | -1.548 |
| 100009-88-9 | none | none | none | C18H45N7 | 359.604 | -4.1108 |
| 10003-42-6 | none | none | none | C11H11NO4 | 221.211 | -4.7046 |
| 1000289-40-6 | none | none | none | C7H4N2Br2S | 307.997 | -2.2608 |
| 100002-29-7 | none | none | none | C12H18N2O3 | 238.286 | 2.8956 |
| 100007-62-3 | none | none | high | C8H13NO | 139.197 | -8.1398 |
| 100-26-5 | none | none | none | C7H5NO4 | 167.12 | -1.5746 |
| 100009-99-2 | low | high | none | C21H25NO4 | 355.433 | 2.9337 |
| 1000018-06-3 | none | none | none | C8H8N3Br | 226.077 | 0.34749 |
| 100-71-0 | none | none | none | C7H9N | 107.155 | -2.2725 |
| 1000068-26-7 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |
| 100-02-7 | none | none | none | C6H5NO3 | 139.11 | -7.5665 |
| 1000068-42-7 | none | none | none | C10H11NO3BrFS | 324.169 | -2.2263 |
| 1000018-26-7 | none | none | none | C16H23NO3 | 277.363 | -15.052 |
| 100-04-9 | none | high | none | Cl.C8H10N3 | 148.188 | -2.0275 |
| 100021-84-9 | high | high | high | H3O4P.C18H36O2.C2H8N2 | 284.482 | -25.216 |
| 1000-87-9 | none | none | none | C7H12 | 96.1723 | -2.6557 |
| 100-66-3 | high | none | high | C7H8O | 108.14 | -2.0846 |
| 100013-07-8 | none | none | none | C18H32B.Li | 259.263 | -11.013 |
| 1000018-56-3 | none | none | none | C7H4N3O2Br | 242.032 | -0.39052 |
| 100-92-5 | none | none | none | C11H17N | 163.263 | 1.1672 |
| 1000068-25-6 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |
| 100004-92-0 | none | none | none | C16H11NO2 | 249.268 | -1.5746 |
| 1000-28-8 | none | none | none | C6H3OF11 | 300.067 | -44.343 |
| 100-44-7 | high | high | none | C7H7Cl | 126.586 | -2.365 |
| 100-91-4 | none | none | high | C17H25NO3 | 291.39 | 3.3475 |
| 1000025-92-2 | none | none | none | C20H16N2O2 | 316.359 | -6.3825 |
| 100020-94-8 | high | none | low | C12H17OCl | 212.719 | -11.962 |
| 1000-57-3 | high | none | low | C6H16SSn | 238.969 | -7.4261 |
| 1000339-24-1 | none | none | none | C7H4NOF | 137.113 | -7.3916 |
| 100004-95-3 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
| 100-12-9 | none | none | none | C8H9NO2 | 151.164 | -7.7443 |
| 10-13-2009 | none | none | none | C15H14O5 | 274.271 | -1.4702 |
| 100023-32-3 | high | high | none | CH3O4S.C20H19N2O | 303.384 | 0.7545 |
| 100-93-6 | high | high | high | C19H18N2O2S | 338.43 | -12.848 |
| 1000339-54-7 | none | none | none | C9H7O2F3 | 204.147 | -11.176 |
| 1000-84-6 | none | none | high | C4H9NO | 87.1215 | -6.3779 |
| 100-25-4 | none | none | none | C6H4N2O4 | 168.108 | -7.74 |
| 1000000-13-4 | high | high | high | C21H28O12 | 472.441 | -0.17986 |
| 100-49-2 | none | none | none | C7H14O | 114.187 | -9.3679 |
| 1000160-96-2 | none | none | none | C24H28N2O3.C2H4O2 | 392.497 | 1.9926 |
| 1000-40-4 | high | none | low | C10H24S2Sn | 327.143 | -7.0269 |
| 100007-87-2 | none | none | none | C16H9N2OBr | 325.164 | 0.88714 |
2 Click to Load Molecule - (2-Butyl-1-benzofuran-3-yl)(4-{[2-(ethylamino)(~2~H_4_)ethyl]oxy}-3,5-diiodophenyl)methanone--hydrogen chloride (1/1)
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