Chemical : (2-Butyl-1-benzofuran-3-yl)(4-{[2-(diethylamino)(~2~H_4_)ethyl]oxy}-3,5-diiodophenyl)methanone--hydrogen chloride (1/1)
Casrn : 1216715-80-8 |
MolName : (2-Butyl-1-benzofuran-3-yl)(4-{[2-(diethylamino)(~2~H_4_)ethyl]oxy}-3,5-diiodophenyl)methanone--hydrogen chloride (1/1) |
MolecularFormula : C25H25NO3D4I2.HCl |
Smiles : [2H]C([2H])(C([2H])([2H])Oc(c(I)cc(C(c1c(CCCC)oc2c1cccc2)=O)c1)c1I)N(CC)CC.Cl |
InChI : InChI=1S/C25H29I2NO3.ClH/c1-4-7-11-22-23(18-10-8-9-12-21(18)31-22)24(29)17-15-19(26)25(20(27)16-17)30-14-13-28(5-2)6-3;/h8-10,12,15-16H,4-7,11,13-14H2,1-3H3;1H/i13D2,14D2; |
InChIK : ITPDYQOUSLNIHG-MMJSDMDPSA-N |
CanonicalSyTyLFy : 677b74b4f22b8c39 |
TotalMolweight : 685.795 |
Molweight : 649.334 |
MonoisotopicMass : 649.04839 |
CLogP : 6.2801 |
CLogS : -8.015 |
H Acceptors : 4 |
TotalSurfaceArea : 381.02 |
Relative PSA : 0.10682 |
PolarSurfaceArea : 42.68 |
Druglikeness : -1.9266 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : unwanted atom |
Shape Index : 0.48571 |
Molecula Flexibility : 0.56926 |
Molecular Complexity : 0.92172 |
Fragments : 2 |
Non HAtoms : 35 |
NonCHAtoms : 10 |
Electronegative Atoms : 6 |
Rotatable Bond : 11 |
Rings Closures : 3 |
Small Rings : 3 |
Aromatic Rings : 3 |
Aromatic Atoms : 15 |
Sp3Atoms : 12 |
Symmetricatoms : 7 |
Amines : 1 |
AlkylAmines : 1 |
BasicNitrogens : 1 |
StereoCon : |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 100004-54-4 | none | high | none | C4H8Te | 183.708 | -3.9699 |
| 100004-92-0 | none | none | none | C16H11NO2 | 249.268 | -1.5746 |
| 100012-49-5 | none | none | none | C10H2O4Br4 | 505.738 | -8.4981 |
| 100-86-7 | none | none | none | C10H14O | 150.22 | -2.4187 |
| 1000339-28-5 | none | none | none | C14H8N2OBrCl | 335.588 | -0.59356 |
| 1000018-70-1 | none | none | none | C15H18N2O6 | 322.316 | -6.5762 |
| 100007-87-2 | none | none | none | C16H9N2OBr | 325.164 | 0.88714 |
| 100-92-5 | none | none | none | C11H17N | 163.263 | 1.1672 |
| 100-40-3 | none | none | high | C8H12 | 108.183 | -9.1684 |
| 100-14-1 | high | high | low | C7H6NO2Cl | 171.583 | -7.5061 |
| 1000339-31-0 | none | none | high | C12H16NCl | 209.719 | 0.65299 |
| 1000010-11-6 | none | none | none | C28H44N2O2 | 440.669 | -21.689 |
| 1000-50-6 | none | none | high | C6H15ClSi | 150.724 | -84.768 |
| 100-93-6 | high | high | high | C19H18N2O2S | 338.43 | -12.848 |
| 100008-89-7 | none | none | none | C11H10N4O3 | 246.225 | -1.8465 |
| 100-76-5 | none | none | high | C7H13N | 111.187 | 3.5517 |
| 100-58-3 | none | none | none | Br.C6H5Mg | 101.411 | -2.3575 |
| 100007-62-3 | none | none | high | C8H13NO | 139.197 | -8.1398 |
| 1000171-05-0 | none | none | none | C27H37O3P | 440.562 | -24.592 |
| 100004-93-1 | none | high | none | C16H11NO2 | 249.268 | -1.5746 |
| 1000018-06-3 | none | none | none | C8H8N3Br | 226.077 | 0.34749 |
| 10001-13-5 | none | none | high | C12H22N2O | 210.32 | 3.9217 |
| 100-96-9 | high | none | none | C7H10N2O | 138.169 | -1.7412 |
| 1000018-23-4 | none | none | none | C12H17N3O3 | 251.285 | 2.8124 |
| 1000-30-2 | none | none | high | C9H16O | 140.225 | -7.4662 |
| 100019-64-5 | none | none | none | C9H10N2O7FP | 308.157 | -34.083 |
| 1000018-56-3 | none | none | none | C7H4N3O2Br | 242.032 | -0.39052 |
| 1000068-23-4 | none | low | none | C14H18NO5B | 291.11 | -44.603 |
| 1000339-54-7 | none | none | none | C9H7O2F3 | 204.147 | -11.176 |
| 1000018-58-5 | none | none | none | C6H4NBr2Cl | 285.366 | -3.6 |
| 100020-34-6 | none | none | none | C13H18S2 | 238.418 | -0.23079 |
| 100-79-8 | none | low | none | C6H12O3 | 132.158 | -9.8672 |
| 100009-88-9 | none | none | none | C18H45N7 | 359.604 | -4.1108 |
| 10003-69-7 | none | none | none | C10H14O8S4 | 390.477 | 0.2775 |
| 100007-54-3 | none | none | none | C28H30O13 | 574.533 | -1.9839 |
| 100008-36-4 | none | none | none | C17H22O2 | 258.36 | -5.6379 |
| 1000284-53-6 | none | none | high | C18H36O2 | 284.482 | -15.583 |
| 100010-21-7 | none | none | none | C14H21NO | 219.327 | -4.2999 |
| 1000000-13-4 | high | high | high | C21H28O12 | 472.441 | -0.17986 |
| 100008-90-0 | none | none | none | C12H11N3O3 | 245.237 | -1.9187 |
| 10000-51-8 | none | none | none | C14H15NO3 | 245.277 | 0.10503 |
| 100-06-1 | none | none | none | C9H10O2 | 150.176 | -1.6836 |
| 1000-46-0 | none | none | none | C7H18Ge | 174.83 | -4.6976 |
| 100-94-7 | none | none | none | Cl.C16H20N | 226.342 | -1.9788 |
| 100-15-2 | none | high | none | C7H8N2O2 | 152.153 | -5.7806 |
| 1000-67-5 | none | none | high | C4H9O4S.Na | 153.177 | -10.412 |
| 100004-80-6 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
| 1000339-55-8 | none | none | none | C9H7O2F3 | 204.147 | -12.197 |
| 1000166-63-1 | none | high | none | C20H23N8O2Br | 487.361 | -0.90793 |
| 1000-40-4 | high | none | low | C10H24S2Sn | 327.143 | -7.0269 |
| 100-87-8 | none | none | none | C7H8O3S | 172.204 | -10.732 |
| 100-12-9 | none | none | none | C8H9NO2 | 151.164 | -7.7443 |
| 1000018-21-2 | none | none | none | C17H25N3O6S | 399.467 | -41.344 |
| 100020-95-9 | high | none | low | C12H17OCl | 212.719 | -11.962 |
| 100003-85-8 | high | high | none | C13H8N2OCl2S | 311.192 | 1.0858 |
| 1000017-93-5 | none | none | none | C8H5N2O2Cl | 196.593 | 2.9136 |
| 100-74-3 | high | none | high | C6H13NO | 115.175 | 3.7593 |
| 100-28-7 | high | low | low | C7H4N2O3 | 164.12 | -21.552 |
| 100-25-4 | none | none | none | C6H4N2O4 | 168.108 | -7.74 |
| 1000-00-6 | none | none | high | C10H26OSi2 | 218.487 | -62.76 |
2 Click to Load Molecule - (2-Butyl-1-benzofuran-3-yl)(4-{[2-(diethylamino)(~2~H_4_)ethyl]oxy}-3,5-diiodophenyl)methanone--hydrogen chloride (1/1)
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