Chemical : (2S)-2-Cyanoheptan-2-yl ethyl carbonate
Casrn : 917973-25-2 |
MolName : (2S)-2-Cyanoheptan-2-yl ethyl carbonate |
MolecularFormula : C11H19NO3 |
Smiles : CCCCC[C@@](C)(C#N)OC(OCC)=O |
InChI : InChI=1S/C11H19NO3/c1-4-6-7-8-11(3,9-12)15-10(13)14-5-2/h4-8H2,1-3H3/t11-/m0/s1 |
InChIK : NBFUGIPERWFYBT-NSHDSACASA-N |
CanonicalSyTyLFy : 248a443a4c98c2d6 |
TotalMolweight : 213.276 |
Molweight : 213.276 |
MonoisotopicMass : 213.136494 |
CLogP : 2.9477 |
CLogS : -3.217 |
H Acceptors : 4 |
TotalSurfaceArea : 188.95 |
Relative PSA : 0.24663 |
PolarSurfaceArea : 59.32 |
Druglikeness : -21.554 |
Mutagenic : high |
Tumorigenic : none |
Reproductive Effective : high |
Irritant : high |
Nasty Functions : |
Shape Index : 0.73333 |
Molecula Flexibility : 0.63397 |
Molecular Complexity : 0.54381 |
Fragments : 1 |
Non HAtoms : 15 |
NonCHAtoms : 4 |
Electronegative Atoms : 4 |
StereoCenters : 1 |
Rotatable Bond : 8 |
Sp3Atoms : 11 |
StereoCon : this enantiomer |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 100-45-8 | none | none | high | C7H9N | 107.155 | -10.018 |
| 1000304-40-4 | none | none | none | C11H17NO | 179.262 | 2.2651 |
| 100-79-8 | none | low | none | C6H12O3 | 132.158 | -9.8672 |
| 100033-12-3 | none | none | none | C11H10N3O2Br | 296.123 | -13.354 |
| 100004-54-4 | none | high | none | C4H8Te | 183.708 | -3.9699 |
| 100-50-5 | none | none | high | C7H10O | 110.155 | -9.6048 |
| 1000-87-9 | none | none | none | C7H12 | 96.1723 | -2.6557 |
| 100-64-1 | high | high | none | C6H11NO | 113.159 | -6.4182 |
| 100-19-6 | none | none | none | C8H7NO3 | 165.148 | -7.0365 |
| 1000018-23-4 | none | none | none | C12H17N3O3 | 251.285 | 2.8124 |
| 100-71-0 | none | none | none | C7H9N | 107.155 | -2.2725 |
| 100-15-2 | none | high | none | C7H8N2O2 | 152.153 | -5.7806 |
| 1000-43-7 | high | high | high | C8H18Cl2Si | 213.223 | -31.848 |
| 100019-64-5 | none | none | none | C9H10N2O7FP | 308.157 | -34.083 |
| 100004-80-6 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
| 1000068-24-5 | none | none | low | C13H15NO4BCl | 295.529 | -44.638 |
| 10002-37-6 | none | none | none | C9H16N2O | 168.239 | -3.8085 |
| 10002-06-9 | none | none | none | C10H8N3ClS | 237.714 | 2.0874 |
| 100012-67-7 | high | high | high | C12H12O5 | 236.222 | -19.846 |
| 1000000-13-4 | high | high | high | C21H28O12 | 472.441 | -0.17986 |
| 100023-32-3 | high | high | none | CH3O4S.C20H19N2O | 303.384 | 0.7545 |
| 1000-67-5 | none | none | high | C4H9O4S.Na | 153.177 | -10.412 |
| 100-73-2 | high | none | none | C6H8O2 | 112.128 | -6.3422 |
| 1000160-96-2 | none | none | none | C24H28N2O3.C2H4O2 | 392.497 | 1.9926 |
| 100021-84-9 | high | high | high | H3O4P.C18H36O2.C2H8N2 | 284.482 | -25.216 |
| 100-61-8 | high | none | none | C7H9N | 107.155 | -0.23765 |
| 1000269-65-7 | none | none | none | C12H19N3 | 205.304 | 0.25629 |
| 1000-58-4 | high | high | high | C4H8Cl4Si | 226.006 | -54.611 |
| 100010-99-9 | none | none | none | C11H24O2 | 188.31 | -23.185 |
| 1000018-40-5 | low | high | none | C11H16N2O2S | 240.326 | 1.4856 |
| 100-25-4 | none | none | none | C6H4N2O4 | 168.108 | -7.74 |
| 100020-83-5 | none | none | low | C7H11O3B | 153.972 | -20.814 |
| 1000339-25-2 | none | none | none | C14H8N2OBrF | 319.133 | -1.9975 |
| 10000-20-1 | none | low | high | C12H32N2Si2 | 260.572 | -64.51 |
| 100-40-3 | none | none | high | C8H12 | 108.183 | -9.1684 |
| 100-12-9 | none | none | none | C8H9NO2 | 151.164 | -7.7443 |
| 10001-08-8 | none | none | high | C11H22N2O | 198.309 | -3.1037 |
| 100007-67-8 | high | none | low | C5H7OClF2 | 156.559 | -12.702 |
| 100004-79-3 | none | none | none | C13H11NO2 | 213.235 | -1.5864 |
| 1000025-59-1 | none | none | none | C14H11O3Cl | 262.691 | -1.449 |
| 100-39-0 | high | high | none | C7H7Br | 171.037 | -7.8241 |
| 100009-01-6 | none | none | none | C15H13N3O3 | 283.286 | -2.3895 |
| 100-89-0 | none | none | low | C18H36O6B2 | 370.1 | -16.157 |
| 1000018-48-3 | none | none | none | C12H15NO4S | 269.32 | 1.5148 |
| 1000284-35-4 | none | none | high | C16H24O4 | 280.363 | -11.936 |
| 1000269-67-9 | none | none | none | C13H22N4 | 234.346 | 0.99367 |
| 100-65-2 | high | none | none | C6H7NO | 109.128 | -1.548 |
| 100-18-5 | none | none | none | C12H18 | 162.275 | -2.5088 |
| 100022-13-7 | none | none | none | HCl.C20H21NO4 | 339.39 | 2.3133 |
| 100011-00-5 | none | none | none | C15H24O2 | 236.354 | -18.044 |
| 100-87-8 | none | none | none | C7H8O3S | 172.204 | -10.732 |
| 1000284-53-6 | none | none | high | C18H36O2 | 284.482 | -15.583 |
| 100004-93-1 | none | high | none | C16H11NO2 | 249.268 | -1.5746 |
| 100005-79-6 | none | none | none | C12H9NS | 199.276 | -2.6106 |
| 1000018-06-3 | none | none | none | C8H8N3Br | 226.077 | 0.34749 |
| 10001-52-2 | high | high | none | C11H10N6O3S | 306.305 | 6.7202 |
| 100-76-5 | none | none | high | C7H13N | 111.187 | 3.5517 |
| 1000279-69-5 | none | none | none | C20H19N2O3ClS | 402.901 | 5.7907 |
| 100-34-5 | none | none | none | Cl.C6H5N2 | 105.12 | -4.365 |
| 10001-82-8 | none | none | none | C24H26N4O5S | 482.559 | 9.4242 |