Chemical : (2S)-2,3-Bis(benzyloxy)propanenitrile
Casrn : 183582-99-2 |
MolName : (2S)-2,3-Bis(benzyloxy)propanenitrile |
MolecularFormula : C17H17NO2 |
Smiles : N#C[C@@H](COCc1ccccc1)OCc1ccccc1 |
InChI : InChI=1S/C17H17NO2/c18-11-17(20-13-16-9-5-2-6-10-16)14-19-12-15-7-3-1-4-8-15/h1-10,17H,12-14H2/t17-/m0/s1 |
InChIK : XBAGTIHYWSDVIT-KRWDZBQOSA-N |
CanonicalSyTyLFy : d83dfc5e2afa50de |
TotalMolweight : 267.327 |
Molweight : 267.327 |
MonoisotopicMass : 267.125929 |
CLogP : 2.4207 |
CLogS : -3.398 |
H Acceptors : 3 |
TotalSurfaceArea : 228.51 |
Relative PSA : 0.14686 |
PolarSurfaceArea : 42.25 |
Druglikeness : -8.4206 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : high |
Irritant : high |
Nasty Functions : |
Shape Index : 0.7 |
Molecula Flexibility : 0.57119 |
Molecular Complexity : 0.51585 |
Fragments : 1 |
Non HAtoms : 20 |
NonCHAtoms : 3 |
Electronegative Atoms : 3 |
StereoCenters : 1 |
Rotatable Bond : 7 |
Rings Closures : 2 |
Small Rings : 2 |
Aromatic Rings : 2 |
Aromatic Atoms : 12 |
Sp3Atoms : 6 |
Symmetricatoms : 4 |
StereoCon : this enantiomer |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 1000058-38-7 | none | none | none | C11H12N2O2 | 204.228 | -4.6529 |
| 1000269-65-7 | none | none | none | C12H19N3 | 205.304 | 0.25629 |
| 1000339-45-6 | none | none | high | C8H14O2F2 | 180.193 | -28.199 |
| 100-65-2 | high | none | none | C6H7NO | 109.128 | -1.548 |
| 1000-28-8 | none | none | none | C6H3OF11 | 300.067 | -44.343 |
| 10001-08-8 | none | none | high | C11H22N2O | 198.309 | -3.1037 |
| 1000339-31-0 | none | none | high | C12H16NCl | 209.719 | 0.65299 |
| 1000018-56-3 | none | none | none | C7H4N3O2Br | 242.032 | -0.39052 |
| 100-79-8 | none | low | none | C6H12O3 | 132.158 | -9.8672 |
| 1000304-40-4 | none | none | none | C11H17NO | 179.262 | 2.2651 |
| 100004-78-2 | none | none | none | C16H11NO2 | 249.268 | -1.5746 |
| 100-41-4 | high | high | high | C8H10 | 106.167 | -2.68 |
| 1000339-25-2 | none | none | none | C14H8N2OBrF | 319.133 | -1.9975 |
| 100003-81-4 | high | high | none | C8H7N2OClS | 214.676 | 1.4208 |
| 1000-40-4 | high | none | low | C10H24S2Sn | 327.143 | -7.0269 |
| 100021-84-9 | high | high | high | H3O4P.C18H36O2.C2H8N2 | 284.482 | -25.216 |
| 100011-00-5 | none | none | none | C15H24O2 | 236.354 | -18.044 |
| 1000269-51-1 | none | none | none | C13H12NO4B | 257.052 | -12.285 |
| 10001-51-1 | none | none | none | C9H18N2O | 170.255 | 5.9677 |
| 100-75-4 | high | high | high | C5H10N2O | 114.147 | -0.86877 |
| 100011-01-6 | none | none | none | C9H18O2 | 158.24 | -2.3462 |
| 1000-50-6 | none | none | high | C6H15ClSi | 150.724 | -84.768 |
| 100010-99-9 | none | none | none | C11H24O2 | 188.31 | -23.185 |
| 017257-81-7 | none | none | none | C6H10O2 | 114.143 | 0.9106 |
| 100-50-5 | none | none | high | C7H10O | 110.155 | -9.6048 |
| 1000-69-7 | high | none | low | C7H18SSn | 252.996 | -9.6969 |
| 100020-95-9 | high | none | low | C12H17OCl | 212.719 | -11.962 |
| 100-25-4 | none | none | none | C6H4N2O4 | 168.108 | -7.74 |
| 10-00-4 | none | none | none | C28H34O8 | 498.57 | -4.8409 |
| 1000068-26-7 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |
| 100023-32-3 | high | high | none | CH3O4S.C20H19N2O | 303.384 | 0.7545 |
| 1000335-27-2 | none | none | none | C10H15N4OCl | 242.709 | 0.81574 |
| 100-29-8 | none | none | none | C8H9NO3 | 167.163 | -8.928 |
| 100016-73-7 | high | high | high | C6H5OCl.C10H16O.CH2O | 152.236 | -3.7075 |
| 100-93-6 | high | high | high | C19H18N2O2S | 338.43 | -12.848 |
| 100-52-7 | high | high | high | C7H6O | 106.124 | -4.225 |
| 100-20-9 | high | none | low | C8H4O2Cl2 | 203.024 | -10.706 |
| 1000018-26-7 | none | none | none | C16H23NO3 | 277.363 | -15.052 |
| 100-58-3 | none | none | none | Br.C6H5Mg | 101.411 | -2.3575 |
| 100-01-6 | none | none | none | C6H6N2O2 | 138.126 | -7.2389 |
| 10001-30-6 | none | none | none | C17H14O4 | 282.294 | -0.8408 |
| 100-61-8 | high | none | none | C7H9N | 107.155 | -0.23765 |
| 1000025-92-2 | none | none | none | C20H16N2O2 | 316.359 | -6.3825 |
| 100012-49-5 | none | none | none | C10H2O4Br4 | 505.738 | -8.4981 |
| 100-32-3 | none | none | none | C12H8N2O4S2 | 308.338 | -7.3436 |
| 100-76-5 | none | none | high | C7H13N | 111.187 | 3.5517 |
| 100-82-3 | none | none | none | C7H8NF | 125.146 | -3.4112 |
| 1000018-50-7 | none | none | none | C13H16N2O4 | 264.28 | -7.3568 |
| 1000303-67-2 | none | none | none | C6H8N2O | 124.143 | 2.717 |
| 100-00-5 | none | none | none | C6H4NO2Cl | 157.556 | -7.4592 |
| 100-66-3 | high | none | high | C7H8O | 108.14 | -2.0846 |
| 100-21-0 | high | none | high | C8H6O4 | 166.132 | -1.8442 |
| 100-02-7 | none | none | none | C6H5NO3 | 139.11 | -7.5665 |
| 1000018-22-3 | none | none | none | C16H22N3O4Br | 400.272 | -33.051 |
| 100032-79-9 | none | high | none | C6H6N3O2Br.HCl | 232.037 | -11.653 |
| 10000-20-1 | none | low | high | C12H32N2Si2 | 260.572 | -64.51 |
| 1000-36-8 | none | none | none | C11H25O3P | 236.29 | -27.011 |
| 10002-97-8 | none | none | none | C18H30O2 | 278.434 | 0.24997 |
| 1000-78-8 | high | low | none | C11H24N2 | 184.326 | -10.254 |
| 10-31-2001 | none | none | none | C21H28NO6P | 421.428 | -10.542 |