Chemical : (2-(2-Acetamido-4-oxo-1H-pyrimidin-6-yl)-2-oxoethyl) 3,3,3-trichloropropanoate
Casrn : 86944-34-5 |
MolName : (2-(2-Acetamido-4-oxo-1H-pyrimidin-6-yl)-2-oxoethyl) 3,3,3-trichloropropanoate |
MolecularFormula : C11H10N3O5Cl3 |
Smiles : CC(NC(NC(C(COC(CC(Cl)(Cl)Cl)=O)=O)=C1)=NC1=O)=O |
InChI : InChI=1S/C11H10Cl3N3O5/c1-5(18)15-10-16-6(2-8(20)17-10)7(19)4-22-9(21)3-11(12,13)14/h2H,3-4H2,1H3,(H2,15,16,17,18,20) |
InChIK : FOUXNXLDSJYTHV-UHFFFAOYSA-N |
CanonicalSyTyLFy : 7ba8fc51b3b1c85e |
TotalMolweight : 370.575 |
Molweight : 370.575 |
MonoisotopicMass : 368.968603 |
CLogP : 0.4029 |
CLogS : -3.142 |
H Acceptors : 8 |
H Donors : 2 |
TotalSurfaceArea : 248.05 |
Relative PSA : 0.3894 |
PolarSurfaceArea : 113.93 |
Druglikeness : 2.8035 |
Mutagenic : high |
Tumorigenic : low |
Reproductive Effective : high |
Irritant : high |
Nasty Functions : |
Shape Index : 0.59091 |
Molecula Flexibility : 0.63622 |
Molecular Complexity : 0.73028 |
Fragments : 1 |
Non HAtoms : 22 |
NonCHAtoms : 11 |
Electronegative Atoms : 11 |
Rotatable Bond : 6 |
Rings Closures : 1 |
Small Rings : 1 |
Sp3Atoms : 5 |
Symmetricatoms : 2 |
Amides : 1 |
BasicNitrogens : 1 |
StereoCon : |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 1000269-71-5 | none | none | high | C12H18N2O2 | 222.287 | -10.925 |
| 1000018-26-7 | none | none | none | C16H23NO3 | 277.363 | -15.052 |
| 100-69-6 | none | none | none | C7H7N | 105.14 | -4.4598 |
| 100-74-3 | high | none | high | C6H13NO | 115.175 | 3.7593 |
| 1000-78-8 | high | low | none | C11H24N2 | 184.326 | -10.254 |
| 1000068-23-4 | none | low | none | C14H18NO5B | 291.11 | -44.603 |
| 100-93-6 | high | high | high | C19H18N2O2S | 338.43 | -12.848 |
| 1000-16-4 | none | none | none | C13H30NO3P | 279.359 | -34.244 |
| 1000017-94-6 | none | none | none | C8H5N2O2Cl | 196.593 | 2.9136 |
| 100016-58-8 | none | high | none | C19H19NO5 | 341.362 | 1.8385 |
| 100-50-5 | none | none | high | C7H10O | 110.155 | -9.6048 |
| 100-81-2 | none | none | none | C8H11N | 121.182 | -2.1005 |
| 1000296-71-8 | none | none | high | C19H27NO8S3 | 493.62 | -2.9952 |
| 100021-85-0 | none | high | high | H3O4P.C16H32O2.C2H8N2 | 256.428 | -25.216 |
| 100009-99-2 | low | high | none | C21H25NO4 | 355.433 | 2.9337 |
| 100002-29-7 | none | none | none | C12H18N2O3 | 238.286 | 2.8956 |
| 1000068-24-5 | none | none | low | C13H15NO4BCl | 295.529 | -44.638 |
| 100005-01-4 | none | none | high | C8H21BrSSi2 | 285.397 | -52.815 |
| 100013-07-8 | none | none | none | C18H32B.Li | 259.263 | -11.013 |
| 100021-82-7 | none | none | none | H3O4P.C18H38N2O | 298.513 | -22.282 |
| 100-67-4 | none | none | none | K.C6H5O | 93.1047 | -2.2548 |
| 100007-55-4 | none | none | none | C35H39O19 | 763.676 | -1.2907 |
| 1000025-92-2 | none | none | none | C20H16N2O2 | 316.359 | -6.3825 |
| 1000339-36-5 | none | none | none | C16H19NO3S | 305.397 | -3.4866 |
| 1000339-30-9 | none | none | none | C8H10N3Cl | 183.641 | 2.1 |
| 100-10-7 | none | high | high | C9H11NO | 149.192 | -1.8715 |
| 100031-92-3 | none | none | high | C10H30OSi4 | 278.691 | -53.619 |
| 100004-79-3 | none | none | none | C13H11NO2 | 213.235 | -1.5864 |
| 100008-89-7 | none | none | none | C11H10N4O3 | 246.225 | -1.8465 |
| 1000198-76-4 | none | none | none | C11H12NF3 | 215.217 | -5.8988 |
| 1000339-26-3 | none | none | none | C14H7N2OBrCl2 | 370.033 | -0.59356 |
| 1000025-93-3 | none | none | none | C20H17NO4 | 335.358 | -1.6731 |
| 1000-57-3 | high | none | low | C6H16SSn | 238.969 | -7.4261 |
| 100027-27-8 | none | none | none | CH3I.C20H24N2 | 292.425 | 3.4994 |
| 1000068-42-7 | none | none | none | C10H11NO3BrFS | 324.169 | -2.2263 |
| 1000000-13-4 | high | high | high | C21H28O12 | 472.441 | -0.17986 |
| 100-17-4 | none | none | none | C7H7NO3 | 153.137 | -7.2945 |
| 100032-79-9 | none | high | none | C6H6N3O2Br.HCl | 232.037 | -11.653 |
| 100-55-0 | none | none | none | C6H7NO | 109.128 | -1.9045 |
| 10001-30-6 | none | none | none | C17H14O4 | 282.294 | -0.8408 |
| 1000269-67-9 | none | none | none | C13H22N4 | 234.346 | 0.99367 |
| 100-63-0 | high | high | none | C6H8N2 | 108.144 | -4.3224 |
| 10002-30-9 | none | none | none | C12H9NOS | 215.275 | 0.083087 |
| 100-94-7 | none | none | none | Cl.C16H20N | 226.342 | -1.9788 |
| 100023-32-3 | high | high | none | CH3O4S.C20H19N2O | 303.384 | 0.7545 |
| 100003-85-8 | high | high | none | C13H8N2OCl2S | 311.192 | 1.0858 |
| 1000303-67-2 | none | none | none | C6H8N2O | 124.143 | 2.717 |
| 100004-78-2 | none | none | none | C16H11NO2 | 249.268 | -1.5746 |
| 1000339-31-0 | none | none | high | C12H16NCl | 209.719 | 0.65299 |
| 1000339-45-6 | none | none | high | C8H14O2F2 | 180.193 | -28.199 |
| 100007-67-8 | high | none | low | C5H7OClF2 | 156.559 | -12.702 |
| 100016-73-7 | high | high | high | C6H5OCl.C10H16O.CH2O | 152.236 | -3.7075 |
| 10-31-2001 | none | none | none | C21H28NO6P | 421.428 | -10.542 |
| 10001-13-5 | none | none | high | C12H22N2O | 210.32 | 3.9217 |
| 100019-64-5 | none | none | none | C9H10N2O7FP | 308.157 | -34.083 |
| 10001-51-1 | none | none | none | C9H18N2O | 170.255 | 5.9677 |
| 100-83-4 | high | none | low | C7H6O2 | 122.123 | -4.1407 |
| 100-76-5 | none | none | high | C7H13N | 111.187 | 3.5517 |
| 10001-43-1 | none | none | none | C15H18N6O2 | 314.348 | 4.1828 |
| 1000018-40-5 | low | high | none | C11H16N2O2S | 240.326 | 1.4856 |
2 Click to Load Molecule - (2-(2-Acetamido-4-oxo-1H-pyrimidin-6-yl)-2-oxoethyl) 3,3,3-trichloropropanoate
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