Chemical : (2-~13~C)Prop-2-en-1-ol
Casrn : 116546-14-6 |
MolName : (2-~13~C)Prop-2-en-1-ol |
MolecularFormula : C3H6O |
Smiles : C=[13CH]CO |
InChI : InChI=1S/C3H6O/c1-2-3-4/h2,4H,1,3H2/i2+1 |
InChIK : XXROGKLTLUQVRX-VQEHIDDOSA-N |
CanonicalSyTyLFy : ed57a02e7d9437f8 |
TotalMolweight : 59.072 |
Molweight : 59.072 |
MonoisotopicMass : 59.0452198 |
CLogP : 0.3194 |
CLogS : -0.686 |
H Acceptors : 1 |
H Donors : 1 |
TotalSurfaceArea : 58.15 |
Relative PSA : 0.22528 |
PolarSurfaceArea : 20.23 |
Druglikeness : -4.9356 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : |
Shape Index : 1 |
Molecula Flexibility : 0.48996 |
Fragments : 1 |
Non HAtoms : 4 |
NonCHAtoms : 1 |
Electronegative Atoms : 1 |
Rotatable Bond : 1 |
Sp3Atoms : 2 |
StereoCon : |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 10000-42-7 | high | high | low | C20H18N4O3 | 362.388 | -5.7793 |
| 100-53-8 | none | high | high | C7H8S | 124.207 | -6.3177 |
| 100011-01-6 | none | none | none | C9H18O2 | 158.24 | -2.3462 |
| 100-63-0 | high | high | none | C6H8N2 | 108.144 | -4.3224 |
| 1000339-29-6 | none | none | none | C14H15N2OBr | 307.19 | -5.8756 |
| 1000-78-8 | high | low | none | C11H24N2 | 184.326 | -10.254 |
| 100031-98-9 | none | none | high | C12H29O4F3Si4 | 406.696 | -100.78 |
| 100-22-1 | high | high | none | C10H16N2 | 164.251 | 0.40939 |
| 1000339-33-2 | none | none | none | C10H11NClF | 199.655 | 0.76 |
| 1000025-92-2 | none | none | none | C20H16N2O2 | 316.359 | -6.3825 |
| 1000339-55-8 | none | none | none | C9H7O2F3 | 204.147 | -12.197 |
| 10001-13-5 | none | none | high | C12H22N2O | 210.32 | 3.9217 |
| 10000-20-1 | none | low | high | C12H32N2Si2 | 260.572 | -64.51 |
| 10001-51-1 | none | none | none | C9H18N2O | 170.255 | 5.9677 |
| 100004-92-0 | none | none | none | C16H11NO2 | 249.268 | -1.5746 |
| 100007-55-4 | none | none | none | C35H39O19 | 763.676 | -1.2907 |
| 100-66-3 | high | none | high | C7H8O | 108.14 | -2.0846 |
| 1000339-23-0 | none | none | none | C6H5N2O2Br | 217.022 | -3.3311 |
| 1000018-13-2 | none | none | none | C11H14NO2Br | 272.141 | -5.4951 |
| 1000-84-6 | none | none | high | C4H9NO | 87.1215 | -6.3779 |
| 100021-46-3 | none | none | none | C9H11NO2 | 165.191 | -3.1955 |
| 1000017-97-9 | none | none | none | C10H11N3O2 | 205.216 | -1.3937 |
| 100-52-7 | high | high | high | C7H6O | 106.124 | -4.225 |
| 100027-33-6 | none | none | none | I.C21H27N2O | 323.458 | 3.6949 |
| 1000269-67-9 | none | none | none | C13H22N4 | 234.346 | 0.99367 |
| 100-96-9 | high | none | none | C7H10N2O | 138.169 | -1.7412 |
| 100-14-1 | high | high | low | C7H6NO2Cl | 171.583 | -7.5061 |
| 10-35-5 | none | none | none | C4H6O2BrF | 184.992 | -23.473 |
| 100019-40-7 | none | none | none | C14H15NO3 | 245.277 | -1.947 |
| 100-56-1 | high | low | low | C6H5ClHg | 313.149 | -2.3575 |
| 100-23-2 | none | high | none | C8H10N2O2 | 166.179 | -5.0759 |
| 1000-05-1 | none | none | high | C8H26O3Si4 | 282.635 | -83.299 |
| 100-92-5 | none | none | none | C11H17N | 163.263 | 1.1672 |
| 100-47-0 | high | none | high | C7H5N | 103.124 | -6.0498 |
| 100020-34-6 | none | none | none | C13H18S2 | 238.418 | -0.23079 |
| 100008-84-2 | none | none | none | C22H14N2O2 | 338.365 | 3.1859 |
| 100032-79-9 | none | high | none | C6H6N3O2Br.HCl | 232.037 | -11.653 |
| 100-51-6 | high | high | high | C7H8O | 108.14 | -2.2456 |
| 1000-57-3 | high | none | low | C6H16SSn | 238.969 | -7.4261 |
| 1000017-93-5 | none | none | none | C8H5N2O2Cl | 196.593 | 2.9136 |
| 10003-42-6 | none | none | none | C11H11NO4 | 221.211 | -4.7046 |
| 100-15-2 | none | high | none | C7H8N2O2 | 152.153 | -5.7806 |
| 1000339-54-7 | none | none | none | C9H7O2F3 | 204.147 | -11.176 |
| 1000068-23-4 | none | low | none | C14H18NO5B | 291.11 | -44.603 |
| 100-09-4 | none | none | none | C8H8O3 | 152.149 | -1.597 |
| 1000-77-7 | high | high | none | HCl.C6H15NO6S2 | 261.318 | 1.5333 |
| 1000339-36-5 | none | none | none | C16H19NO3S | 305.397 | -3.4866 |
| 100009-23-2 | none | none | high | C17H22 | 226.362 | -9.7346 |
| 100020-95-9 | high | none | low | C12H17OCl | 212.719 | -11.962 |
| 100010-02-4 | none | none | none | C14H23NO | 221.343 | -6.1109 |
| 100-50-5 | none | none | high | C7H10O | 110.155 | -9.6048 |
| 100007-67-8 | high | none | low | C5H7OClF2 | 156.559 | -12.702 |
| 1000-50-6 | none | none | high | C6H15ClSi | 150.724 | -84.768 |
| 100002-29-7 | none | none | none | C12H18N2O3 | 238.286 | 2.8956 |
| 1000269-71-5 | none | none | high | C12H18N2O2 | 222.287 | -10.925 |
| 100-34-5 | none | none | none | Cl.C6H5N2 | 105.12 | -4.365 |
| 1000018-25-6 | none | none | none | C13H24N2O6S | 336.408 | -32.405 |
| 1000198-80-0 | none | none | none | C11H14NF | 179.237 | -0.04876 |
| 100-94-7 | none | none | none | Cl.C16H20N | 226.342 | -1.9788 |
| 100005-79-6 | none | none | none | C12H9NS | 199.276 | -2.6106 |