Chemical : (2-Butyl-1-benzofuran-3-yl)(4-{[2-(ethylamino)(~2~H_4_)ethyl]oxy}-3,5-diiodophenyl)methanone
Casrn : 1184978-11-7 |
MolName : (2-Butyl-1-benzofuran-3-yl)(4-{[2-(ethylamino)(~2~H_4_)ethyl]oxy}-3,5-diiodophenyl)methanone |
MolecularFormula : C23H21NO3D4I2 |
Smiles : [2H]C([2H])(C([2H])([2H])Oc(c(I)cc(C(c1c(CCCC)oc2c1cccc2)=O)c1)c1I)NCC |
InChI : InChI=1S/C23H25I2NO3/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/i11D2,12D2 |
InChIK : VXOKDLACQICQFA-AREBVXNXSA-N |
CanonicalSyTyLFy : 756194c9e5cad7f6 |
TotalMolweight : 621.28 |
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 : 1 |
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 |
|---|---|---|---|---|---|---|
| 1000160-75-7 | none | none | low | C14H17O2BS | 260.164 | -20.35 |
| 1000068-25-6 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |
| 100-15-2 | none | high | none | C7H8N2O2 | 152.153 | -5.7806 |
| 1000068-24-5 | none | none | low | C13H15NO4BCl | 295.529 | -44.638 |
| 100004-80-6 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
| 10002-06-9 | none | none | none | C10H8N3ClS | 237.714 | 2.0874 |
| 100005-44-5 | high | none | low | C7H5O2ClS | 188.634 | -11.771 |
| 100-69-6 | none | none | none | C7H7N | 105.14 | -4.4598 |
| 1000017-94-6 | none | none | none | C8H5N2O2Cl | 196.593 | 2.9136 |
| 10001-13-5 | none | none | high | C12H22N2O | 210.32 | 3.9217 |
| 100-73-2 | high | none | none | C6H8O2 | 112.128 | -6.3422 |
| 1000303-67-2 | none | none | none | C6H8N2O | 124.143 | 2.717 |
| 100010-99-9 | none | none | none | C11H24O2 | 188.31 | -23.185 |
| 1000-41-5 | none | none | low | C10H18O | 154.252 | -9.05 |
| 100-94-7 | none | none | none | Cl.C16H20N | 226.342 | -1.9788 |
| 1000-82-4 | low | high | high | C2H6N2O2 | 90.0816 | 0.41759 |
| 100013-07-8 | none | none | none | C18H32B.Li | 259.263 | -11.013 |
| 1000018-70-1 | none | none | none | C15H18N2O6 | 322.316 | -6.5762 |
| 1000339-24-1 | none | none | none | C7H4NOF | 137.113 | -7.3916 |
| 100-55-0 | none | none | none | C6H7NO | 109.128 | -1.9045 |
| 1000-23-3 | high | high | low | C4H6O4Cl2Sn | 307.704 | -8.6766 |
| 1000-84-6 | none | none | high | C4H9NO | 87.1215 | -6.3779 |
| 100007-87-2 | none | none | none | C16H9N2OBr | 325.164 | 0.88714 |
| 1000018-71-2 | none | none | high | C14H19N3O4 | 293.322 | -2.5213 |
| 100009-01-6 | none | none | none | C15H13N3O3 | 283.286 | -2.3895 |
| 1000198-76-4 | none | none | none | C11H12NF3 | 215.217 | -5.8988 |
| 1000-44-8 | high | high | low | C7H7Cl | 126.586 | -8.5908 |
| 1000-50-6 | none | none | high | C6H15ClSi | 150.724 | -84.768 |
| 100-47-0 | high | none | high | C7H5N | 103.124 | -6.0498 |
| 10-00-4 | none | none | none | C28H34O8 | 498.57 | -4.8409 |
| 100-59-4 | none | none | none | Cl.C6H5Mg | 101.411 | -2.3575 |
| 10-31-2001 | none | none | none | C21H28NO6P | 421.428 | -10.542 |
| 10002-97-8 | none | none | none | C18H30O2 | 278.434 | 0.24997 |
| 10000-42-7 | high | high | low | C20H18N4O3 | 362.388 | -5.7793 |
| 1000339-51-4 | none | none | none | C7H4NO4F | 185.11 | -8.2861 |
| 100023-32-3 | high | high | none | CH3O4S.C20H19N2O | 303.384 | 0.7545 |
| 100-95-8 | none | none | none | Cl.C23H41N2O | 361.592 | -17.647 |
| 100012-67-7 | high | high | high | C12H12O5 | 236.222 | -19.846 |
| 1000-91-5 | none | none | high | C5H14OSi | 118.251 | -35.679 |
| 1000-22-2 | low | high | low | C6H14O2FPS | 200.213 | -11.052 |
| 100-89-0 | none | none | low | C18H36O6B2 | 370.1 | -16.157 |
| 1000339-25-2 | none | none | none | C14H8N2OBrF | 319.133 | -1.9975 |
| 100-27-6 | low | none | none | C8H9NO3 | 167.163 | -9.2735 |
| 100033-28-1 | low | none | high | C6H9N7 | 179.186 | -2.3035 |
| 1000-67-5 | none | none | high | C4H9O4S.Na | 153.177 | -10.412 |
| 100028-43-1 | none | none | none | Br.C21H35N2 | 315.523 | -2.5218 |
| 1000339-22-9 | none | none | none | C8H5NO4F2 | 217.127 | -8.0943 |
| 100-18-5 | none | none | none | C12H18 | 162.275 | -2.5088 |
| 1000339-31-0 | none | none | high | C12H16NCl | 209.719 | 0.65299 |
| 100-83-4 | high | none | low | C7H6O2 | 122.123 | -4.1407 |
| 100002-29-7 | none | none | none | C12H18N2O3 | 238.286 | 2.8956 |
| 1000-40-4 | high | none | low | C10H24S2Sn | 327.143 | -7.0269 |
| 1000289-40-6 | none | none | none | C7H4N2Br2S | 307.997 | -2.2608 |
| 100-68-5 | none | none | none | C7H8S | 124.207 | -1.735 |
| 1000152-84-0 | none | none | none | C6H2NBr2F3 | 304.891 | -10.75 |
| 100027-27-8 | none | none | none | CH3I.C20H24N2 | 292.425 | 3.4994 |
| 1000-16-4 | none | none | none | C13H30NO3P | 279.359 | -34.244 |
| 1000269-67-9 | none | none | none | C13H22N4 | 234.346 | 0.99367 |
| 100033-59-8 | none | none | none | C8H16N2 | 140.229 | 0.9406 |
| 100017-22-9 | high | high | high | C5H8O2 | 100.117 | -8.1063 |
2 Click to Load Molecule - (2-Butyl-1-benzofuran-3-yl)(4-{[2-(ethylamino)(~2~H_4_)ethyl]oxy}-3,5-diiodophenyl)methanone
| spacefill | wire | ball&stick | Iso-vdw | Opaque | Dot Surface| Dot Surface| Mep | Translucent | Spin | Label On| Off |
|