Chemical : (2,5-dioxopyrrolidin-1-yl) 6-[(2,2,2-trifluoroacetyl)amino]hexanoate
Casrn : 117032-51-6 |
MolName : (2,5-dioxopyrrolidin-1-yl) 6-[(2,2,2-trifluoroacetyl)amino]hexanoate |
MolecularFormula : C12H15N2O5F3 |
Smiles : O=C(CCCCCNC(C(F)(F)F)=O)ON(C(CC1)=O)C1=O |
InChI : InChI=1S/C12H15F3N2O5/c13-12(14,15)11(21)16-7-3-1-2-4-10(20)22-17-8(18)5-6-9(17)19/h1-7H2,(H,16,21) |
InChIK : HROQVGGEVAAQOE-UHFFFAOYSA-N |
CanonicalSyTyLFy : 84603621e53cab2c |
TotalMolweight : 324.254 |
Molweight : 324.254 |
MonoisotopicMass : 324.093307 |
CLogP : 0.2554 |
CLogS : -2.47 |
H Acceptors : 7 |
H Donors : 1 |
TotalSurfaceArea : 228.54 |
Relative PSA : 0.33767 |
PolarSurfaceArea : 92.78 |
Druglikeness : -63.68 |
Mutagenic : high |
Tumorigenic : high |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : N-acyloxy-amide |
Shape Index : 0.63636 |
Molecula Flexibility : 0.61228 |
Molecular Complexity : 0.59188 |
Fragments : 1 |
Non HAtoms : 22 |
NonCHAtoms : 10 |
Electronegative Atoms : 10 |
Rotatable Bond : 9 |
Rings Closures : 1 |
Small Rings : 1 |
Sp3Atoms : 9 |
Symmetricatoms : 5 |
Amides : 1 |
StereoCon : |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 100-05-0 | none | none | none | Cl.C6H4N3O2 | 150.117 | -9.1371 |
| 100-41-4 | high | high | high | C8H10 | 106.167 | -2.68 |
| 1000339-25-2 | none | none | none | C14H8N2OBrF | 319.133 | -1.9975 |
| 10001-30-6 | none | none | none | C17H14O4 | 282.294 | -0.8408 |
| 1000269-66-8 | none | none | none | C12H20N4 | 220.319 | 0.5423 |
| 1000269-65-7 | none | none | none | C12H19N3 | 205.304 | 0.25629 |
| 100033-12-3 | none | none | none | C11H10N3O2Br | 296.123 | -13.354 |
| 100-00-5 | none | none | none | C6H4NO2Cl | 157.556 | -7.4592 |
| 100-33-4 | none | none | none | C19H24N4O2 | 340.426 | -7.2784 |
| 1000269-67-9 | none | none | none | C13H22N4 | 234.346 | 0.99367 |
| 1000018-22-3 | none | none | none | C16H22N3O4Br | 400.272 | -33.051 |
| 1000018-70-1 | none | none | none | C15H18N2O6 | 322.316 | -6.5762 |
| 100-76-5 | none | none | high | C7H13N | 111.187 | 3.5517 |
| 1000-70-0 | none | low | high | C7H18N2Si2 | 186.406 | -43.673 |
| 100-23-2 | none | high | none | C8H10N2O2 | 166.179 | -5.0759 |
| 100-90-3 | none | none | none | C14H16N4O3S | 320.372 | 4.7301 |
| 1000-46-0 | none | none | none | C7H18Ge | 174.83 | -4.6976 |
| 1000018-21-2 | none | none | none | C17H25N3O6S | 399.467 | -41.344 |
| 100-54-9 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 1000339-34-3 | none | none | none | C11H12N3OBr | 282.14 | -5.9074 |
| 10003-42-6 | none | none | none | C11H11NO4 | 221.211 | -4.7046 |
| 100-52-7 | high | high | high | C7H6O | 106.124 | -4.225 |
| 1000269-68-0 | none | none | none | C14H24N4 | 248.373 | 0.99367 |
| 100005-68-3 | none | none | none | C13H12O4 | 232.234 | -4.9451 |
| 1000018-13-2 | none | none | none | C11H14NO2Br | 272.141 | -5.4951 |
| 100-95-8 | none | none | none | Cl.C23H41N2O | 361.592 | -17.647 |
| 100009-92-5 | none | none | none | C20H23NO4 | 341.406 | 4.6216 |
| 1000339-30-9 | none | none | none | C8H10N3Cl | 183.641 | 2.1 |
| 100003-81-4 | high | high | none | C8H7N2OClS | 214.676 | 1.4208 |
| 100027-90-5 | high | high | none | C20H26N2Cl2.HCl.HCl | 365.346 | 4.1664 |
| 100021-81-6 | none | none | none | H3O4P.C20H42N2O | 326.566 | -22.282 |
| 1000339-32-1 | none | none | none | C11H14NF | 179.237 | 0.6275 |
| 100-65-2 | high | none | none | C6H7NO | 109.128 | -1.548 |
| 100016-58-8 | none | high | none | C19H19NO5 | 341.362 | 1.8385 |
| 100033-59-8 | none | none | none | C8H16N2 | 140.229 | 0.9406 |
| 1000289-40-6 | none | none | none | C7H4N2Br2S | 307.997 | -2.2608 |
| 1000-50-6 | none | none | high | C6H15ClSi | 150.724 | -84.768 |
| 1000304-40-4 | none | none | none | C11H17NO | 179.262 | 2.2651 |
| 100021-05-4 | none | none | none | C21H28O2 | 312.451 | 0.95307 |
| 1000018-40-5 | low | high | none | C11H16N2O2S | 240.326 | 1.4856 |
| 1000-82-4 | low | high | high | C2H6N2O2 | 90.0816 | 0.41759 |
| 1000018-10-9 | none | none | none | C7H8N2OBr2 | 295.962 | -5.2121 |
| 100031-92-3 | none | none | high | C10H30OSi4 | 278.691 | -53.619 |
| 100-34-5 | none | none | none | Cl.C6H5N2 | 105.12 | -4.365 |
| 100007-57-6 | none | none | none | C72H113N19O24S6 | 1821.19 | -13.821 |
| 100018-96-0 | high | high | none | C20H39O2I | 438.428 | -31.232 |
| 1000160-96-2 | none | none | none | C24H28N2O3.C2H4O2 | 392.497 | 1.9926 |
| 10001-08-8 | none | none | high | C11H22N2O | 198.309 | -3.1037 |
| 100-70-9 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 100-13-0 | none | none | low | C8H7NO2 | 149.149 | -10.212 |
| 100-89-0 | none | none | low | C18H36O6B2 | 370.1 | -16.157 |
| 100020-34-6 | none | none | none | C13H18S2 | 238.418 | -0.23079 |
| 100-18-5 | none | none | none | C12H18 | 162.275 | -2.5088 |
| 100002-29-7 | none | none | none | C12H18N2O3 | 238.286 | 2.8956 |
| 10003-94-8 | none | none | none | C9H16N2O18P4 | 564.118 | -31.509 |
| 1000339-24-1 | none | none | none | C7H4NOF | 137.113 | -7.3916 |
| 100-61-8 | high | none | none | C7H9N | 107.155 | -0.23765 |
| 10001-52-2 | high | high | none | C11H10N6O3S | 306.305 | 6.7202 |
| 1000068-26-7 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |
| 1000018-07-4 | none | none | none | C14H13N3O | 239.277 | 1.9531 |
2 Click to Load Molecule - (2,5-dioxopyrrolidin-1-yl) 6-[(2,2,2-trifluoroacetyl)amino]hexanoate
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