Chemical : (2S)-1-Cyano-2-methoxy-2-phenylethyl diethyl phosphate
Casrn : 921627-22-7 |
MolName : (2S)-1-Cyano-2-methoxy-2-phenylethyl diethyl phosphate |
MolecularFormula : C14H20NO5P |
Smiles : CCOP(OCC)(OC([C@H](c1ccccc1)OC)C#N)=O |
InChI : InChI=1S/C14H20NO5P/c1-4-18-21(16,19-5-2)20-13(11-15)14(17-3)12-9-7-6-8-10-12/h6-10,13-14H,4-5H2,1-3H3/t13?,14-/m0/s1 |
InChIK : WCFNGUHRHINKBV-KZUDCZAMSA-N |
CanonicalSyTyLFy : 266dd6ea876b385f |
TotalMolweight : 313.289 |
Molweight : 313.289 |
MonoisotopicMass : 313.107911 |
CLogP : 0.9033 |
CLogS : -1.848 |
H Acceptors : 6 |
TotalSurfaceArea : 248.04 |
Relative PSA : 0.28455 |
PolarSurfaceArea : 87.59 |
Druglikeness : -24.957 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : high |
Irritant : high |
Nasty Functions : |
Shape Index : 0.52381 |
Molecula Flexibility : 0.67072 |
Molecular Complexity : 0.67407 |
Fragments : 1 |
Non HAtoms : 21 |
NonCHAtoms : 7 |
Electronegative Atoms : 7 |
StereoCenters : 2 |
Rotatable Bond : 9 |
Rings Closures : 1 |
Small Rings : 1 |
Aromatic Rings : 1 |
Aromatic Atoms : 6 |
Sp3Atoms : 12 |
Symmetricatoms : 5 |
StereoCon : unknown chirality |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 1000339-30-9 | none | none | none | C8H10N3Cl | 183.641 | 2.1 |
| 100-26-5 | none | none | none | C7H5NO4 | 167.12 | -1.5746 |
| 100-76-5 | none | none | high | C7H13N | 111.187 | 3.5517 |
| 100007-55-4 | none | none | none | C35H39O19 | 763.676 | -1.2907 |
| 100021-46-3 | none | none | none | C9H11NO2 | 165.191 | -3.1955 |
| 100031-76-3 | none | none | none | C30H44NO8P | 577.652 | -46.719 |
| 1000058-38-7 | none | none | none | C11H12N2O2 | 204.228 | -4.6529 |
| 100009-99-2 | low | high | none | C21H25NO4 | 355.433 | 2.9337 |
| 10002-97-8 | none | none | none | C18H30O2 | 278.434 | 0.24997 |
| 1000339-25-2 | none | none | none | C14H8N2OBrF | 319.133 | -1.9975 |
| 100-15-2 | none | high | none | C7H8N2O2 | 152.153 | -5.7806 |
| 100018-96-0 | high | high | none | C20H39O2I | 438.428 | -31.232 |
| 10003-67-5 | none | none | none | C33H62O6 | 554.849 | -22.973 |
| 1000339-45-6 | none | none | high | C8H14O2F2 | 180.193 | -28.199 |
| 100009-92-5 | none | none | none | C20H23NO4 | 341.406 | 4.6216 |
| 100-83-4 | high | none | low | C7H6O2 | 122.123 | -4.1407 |
| 100-00-5 | none | none | none | C6H4NO2Cl | 157.556 | -7.4592 |
| 1000-30-2 | none | none | high | C9H16O | 140.225 | -7.4662 |
| 1000339-33-2 | none | none | none | C10H11NClF | 199.655 | 0.76 |
| 100-29-8 | none | none | none | C8H9NO3 | 167.163 | -8.928 |
| 100004-81-7 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
| 100020-94-8 | high | none | low | C12H17OCl | 212.719 | -11.962 |
| 1000018-70-1 | none | none | none | C15H18N2O6 | 322.316 | -6.5762 |
| 100-66-3 | high | none | high | C7H8O | 108.14 | -2.0846 |
| 100-50-5 | none | none | high | C7H10O | 110.155 | -9.6048 |
| 1000-41-5 | none | none | low | C10H18O | 154.252 | -9.05 |
| 100021-84-9 | high | high | high | H3O4P.C18H36O2.C2H8N2 | 284.482 | -25.216 |
| 1000-28-8 | none | none | none | C6H3OF11 | 300.067 | -44.343 |
| 100-97-0 | high | high | high | C6H12N4 | 140.189 | 1.5849 |
| 1000018-23-4 | none | none | none | C12H17N3O3 | 251.285 | 2.8124 |
| 1000339-52-5 | none | none | none | C7H3N2O2F | 166.111 | -12.761 |
| 100012-67-7 | high | high | high | C12H12O5 | 236.222 | -19.846 |
| 100-67-4 | none | none | none | K.C6H5O | 93.1047 | -2.2548 |
| 100005-68-3 | none | none | none | C13H12O4 | 232.234 | -4.9451 |
| 100-87-8 | none | none | none | C7H8O3S | 172.204 | -10.732 |
| 1000198-76-4 | none | none | none | C11H12NF3 | 215.217 | -5.8988 |
| 100-63-0 | high | high | none | C6H8N2 | 108.144 | -4.3224 |
| 10002-37-6 | none | none | none | C9H16N2O | 168.239 | -3.8085 |
| 100021-79-2 | none | high | high | C16H32O2.C2H8N2 | 256.428 | -25.216 |
| 100-99-2 | none | none | low | C12H27Al | 198.328 | -22.009 |
| 1000269-68-0 | none | none | none | C14H24N4 | 248.373 | 0.99367 |
| 1000171-05-0 | none | none | none | C27H37O3P | 440.562 | -24.592 |
| 1000018-50-7 | none | none | none | C13H16N2O4 | 264.28 | -7.3568 |
| 1000018-48-3 | none | none | none | C12H15NO4S | 269.32 | 1.5148 |
| 100021-85-0 | none | high | high | H3O4P.C16H32O2.C2H8N2 | 256.428 | -25.216 |
| 100-92-5 | none | none | none | C11H17N | 163.263 | 1.1672 |
| 100-14-1 | high | high | low | C7H6NO2Cl | 171.583 | -7.5061 |
| 1000-83-5 | low | high | high | C2H6N2OS | 106.149 | -2.264 |
| 100-06-1 | none | none | none | C9H10O2 | 150.176 | -1.6836 |
| 100-09-4 | none | none | none | C8H8O3 | 152.149 | -1.597 |
| 1000068-25-6 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |
| 100-93-6 | high | high | high | C19H18N2O2S | 338.43 | -12.848 |
| 1000289-40-6 | none | none | none | C7H4N2Br2S | 307.997 | -2.2608 |
| 1000339-31-0 | none | none | high | C12H16NCl | 209.719 | 0.65299 |
| 100-27-6 | low | none | none | C8H9NO3 | 167.163 | -9.2735 |
| 100-20-9 | high | none | low | C8H4O2Cl2 | 203.024 | -10.706 |
| 100-22-1 | high | high | none | C10H16N2 | 164.251 | 0.40939 |
| 1000017-93-5 | none | none | none | C8H5N2O2Cl | 196.593 | 2.9136 |
| 100-19-6 | none | none | none | C8H7NO3 | 165.148 | -7.0365 |
| 10002-30-9 | none | none | none | C12H9NOS | 215.275 | 0.083087 |