Chemical : (1-~13~C,~2~H_4_)Acetic acid
Casrn : 63459-47-2 |
MolName : (1-~13~C,~2~H_4_)Acetic acid |
MolecularFormula : C2O2D4 |
Smiles : [2H]C([2H])([2H])[13C](O[2H])=O |
InChI : InChI=1S/C2H4O2/c1-2(3)4/h1H3,(H,3,4)/i1D3,2+1/hD |
InChIK : QTBSBXVTEAMEQO-OIFRIMMXSA-N |
CanonicalSyTyLFy : b176940503246260 |
TotalMolweight : 65.0688 |
Molweight : 65.0688 |
MonoisotopicMass : 65.0491848 |
CLogP : -0.2991 |
CLogS : -0.459 |
H Acceptors : 2 |
H Donors : 1 |
TotalSurfaceArea : 49.86 |
Relative PSA : 0.52427 |
PolarSurfaceArea : 37.3 |
Druglikeness : -1.9342 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : unwanted atom |
Shape Index : 0.625 |
Molecula Flexibility : 0.82775 |
Molecular Complexity : 0.64864 |
Fragments : 1 |
Non HAtoms : 8 |
NonCHAtoms : 6 |
Electronegative Atoms : 2 |
Rotatable Bond : 2 |
Sp3Atoms : 2 |
Symmetricatoms : 2 |
StereoCon : |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 100009-01-6 | none | none | none | C15H13N3O3 | 283.286 | -2.3895 |
| 100031-88-7 | none | none | high | C10H30O3Si4 | 310.689 | -53.619 |
| 10003-94-8 | none | none | none | C9H16N2O18P4 | 564.118 | -31.509 |
| 1000160-75-7 | none | none | low | C14H17O2BS | 260.164 | -20.35 |
| 100-04-9 | none | high | none | Cl.C8H10N3 | 148.188 | -2.0275 |
| 1000-41-5 | none | none | low | C10H18O | 154.252 | -9.05 |
| 100012-49-5 | none | none | none | C10H2O4Br4 | 505.738 | -8.4981 |
| 1000-22-2 | low | high | low | C6H14O2FPS | 200.213 | -11.052 |
| 100-55-0 | none | none | none | C6H7NO | 109.128 | -1.9045 |
| 100020-94-8 | high | none | low | C12H17OCl | 212.719 | -11.962 |
| 1000017-93-5 | none | none | none | C8H5N2O2Cl | 196.593 | 2.9136 |
| 100031-98-9 | none | none | high | C12H29O4F3Si4 | 406.696 | -100.78 |
| 100-07-2 | high | high | low | C8H7O2Cl | 170.595 | -10.49 |
| 100-14-1 | high | high | low | C7H6NO2Cl | 171.583 | -7.5061 |
| 1000068-65-4 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |
| 100-58-3 | none | none | none | Br.C6H5Mg | 101.411 | -2.3575 |
| 100033-28-1 | low | none | high | C6H9N7 | 179.186 | -2.3035 |
| 100-69-6 | none | none | none | C7H7N | 105.14 | -4.4598 |
| 100007-40-7 | none | none | none | C31H42N4O7 | 582.695 | -0.42167 |
| 1000339-33-2 | none | none | none | C10H11NClF | 199.655 | 0.76 |
| 10-00-4 | none | none | none | C28H34O8 | 498.57 | -4.8409 |
| 100005-68-3 | none | none | none | C13H12O4 | 232.234 | -4.9451 |
| 10001-52-2 | high | high | none | C11H10N6O3S | 306.305 | 6.7202 |
| 1000-50-6 | none | none | high | C6H15ClSi | 150.724 | -84.768 |
| 100-64-1 | high | high | none | C6H11NO | 113.159 | -6.4182 |
| 1000303-67-2 | none | none | none | C6H8N2O | 124.143 | 2.717 |
| 100027-90-5 | high | high | none | C20H26N2Cl2.HCl.HCl | 365.346 | 4.1664 |
| 1000269-68-0 | none | none | none | C14H24N4 | 248.373 | 0.99367 |
| 100010-99-9 | none | none | none | C11H24O2 | 188.31 | -23.185 |
| 1000269-67-9 | none | none | none | C13H22N4 | 234.346 | 0.99367 |
| 1000-57-3 | high | none | low | C6H16SSn | 238.969 | -7.4261 |
| 100-48-1 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 100-22-1 | high | high | none | C10H16N2 | 164.251 | 0.40939 |
| 1000-58-4 | high | high | high | C4H8Cl4Si | 226.006 | -54.611 |
| 1000269-66-8 | none | none | none | C12H20N4 | 220.319 | 0.5423 |
| 100-29-8 | none | none | none | C8H9NO3 | 167.163 | -8.928 |
| 100007-67-8 | high | none | low | C5H7OClF2 | 156.559 | -12.702 |
| 10003-73-3 | none | none | none | HCl.C7H10N2 | 122.17 | -2.0712 |
| 100010-02-4 | none | none | none | C14H23NO | 221.343 | -6.1109 |
| 1000160-97-3 | none | none | none | C24H28N2O3.C11H8O3 | 392.497 | 1.9926 |
| 1000198-76-4 | none | none | none | C11H12NF3 | 215.217 | -5.8988 |
| 1000269-71-5 | none | none | high | C12H18N2O2 | 222.287 | -10.925 |
| 1000-69-7 | high | none | low | C7H18SSn | 252.996 | -9.6969 |
| 10-35-5 | none | none | none | C4H6O2BrF | 184.992 | -23.473 |
| 100021-05-4 | none | none | none | C21H28O2 | 312.451 | 0.95307 |
| 100007-54-3 | none | none | none | C28H30O13 | 574.533 | -1.9839 |
| 100004-92-0 | none | none | none | C16H11NO2 | 249.268 | -1.5746 |
| 100-91-4 | none | none | high | C17H25NO3 | 291.39 | 3.3475 |
| 10002-37-6 | none | none | none | C9H16N2O | 168.239 | -3.8085 |
| 100008-84-2 | none | none | none | C22H14N2O2 | 338.365 | 3.1859 |
| 100004-93-1 | none | high | none | C16H11NO2 | 249.268 | -1.5746 |
| 1000-67-5 | none | none | high | C4H9O4S.Na | 153.177 | -10.412 |
| 100-47-0 | high | none | high | C7H5N | 103.124 | -6.0498 |
| 1000-87-9 | none | none | none | C7H12 | 96.1723 | -2.6557 |
| 1000339-27-4 | none | none | none | C14H8N3O3Br | 346.14 | -5.8142 |
| 100-34-5 | none | none | none | Cl.C6H5N2 | 105.12 | -4.365 |
| 1000-90-4 | none | none | none | Zn.C4H7OS2.C4H7OS2 | 135.231 | -2.7683 |
| 100-32-3 | none | none | none | C12H8N2O4S2 | 308.338 | -7.3436 |
| 100009-88-9 | none | none | none | C18H45N7 | 359.604 | -4.1108 |
| 10001-30-6 | none | none | none | C17H14O4 | 282.294 | -0.8408 |