Chemical : (1S,2R)-1-Cyano-2-phenylpropyl 4-bromobenzoate
Casrn : 874115-74-9 |
MolName : (1S,2R)-1-Cyano-2-phenylpropyl 4-bromobenzoate |
MolecularFormula : C17H14NO2Br |
Smiles : C[C@@H]([C@@H](C#N)OC(c(cc1)ccc1Br)=O)c1ccccc1 |
InChI : InChI=1S/C17H14BrNO2/c1-12(13-5-3-2-4-6-13)16(11-19)21-17(20)14-7-9-15(18)10-8-14/h2-10,12,16H,1H3/t12-,16-/m1/s1 |
InChIK : NDDLJRFMORDESP-MLGOLLRUSA-N |
CanonicalSyTyLFy : 57992ba30fd0f741 |
TotalMolweight : 344.207 |
Molweight : 344.207 |
MonoisotopicMass : 343.02079 |
CLogP : 4.1784 |
CLogS : -4.92 |
H Acceptors : 3 |
TotalSurfaceArea : 238.37 |
Relative PSA : 0.15354 |
PolarSurfaceArea : 50.09 |
Druglikeness : -7.4949 |
Mutagenic : high |
Tumorigenic : none |
Reproductive Effective : high |
Irritant : high |
Nasty Functions : |
Shape Index : 0.61905 |
Molecula Flexibility : 0.4321 |
Molecular Complexity : 0.68031 |
Fragments : 1 |
Non HAtoms : 21 |
NonCHAtoms : 4 |
Electronegative Atoms : 4 |
StereoCenters : 2 |
Rotatable Bond : 5 |
Rings Closures : 2 |
Small Rings : 2 |
Aromatic Rings : 2 |
Aromatic Atoms : 12 |
Sp3Atoms : 4 |
Symmetricatoms : 4 |
StereoCon : this enantiomer |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 100-68-5 | none | none | none | C7H8S | 124.207 | -1.735 |
| 100007-67-8 | high | none | low | C5H7OClF2 | 156.559 | -12.702 |
| 100-92-5 | none | none | none | C11H17N | 163.263 | 1.1672 |
| 100010-99-9 | none | none | none | C11H24O2 | 188.31 | -23.185 |
| 100-96-9 | high | none | none | C7H10N2O | 138.169 | -1.7412 |
| 100-48-1 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 100003-81-4 | high | high | none | C8H7N2OClS | 214.676 | 1.4208 |
| 1000058-38-7 | none | none | none | C11H12N2O2 | 204.228 | -4.6529 |
| 1000068-42-7 | none | none | none | C10H11NO3BrFS | 324.169 | -2.2263 |
| 017257-81-7 | none | none | none | C6H10O2 | 114.143 | 0.9106 |
| 10001-51-1 | none | none | none | C9H18N2O | 170.255 | 5.9677 |
| 100-41-4 | high | high | high | C8H10 | 106.167 | -2.68 |
| 1000018-07-4 | none | none | none | C14H13N3O | 239.277 | 1.9531 |
| 100-74-3 | high | none | high | C6H13NO | 115.175 | 3.7593 |
| 100031-88-7 | none | none | high | C10H30O3Si4 | 310.689 | -53.619 |
| 100016-58-8 | none | high | none | C19H19NO5 | 341.362 | 1.8385 |
| 100007-87-2 | none | none | none | C16H9N2OBr | 325.164 | 0.88714 |
| 1000068-65-4 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |
| 1000160-96-2 | none | none | none | C24H28N2O3.C2H4O2 | 392.497 | 1.9926 |
| 100-44-7 | high | high | none | C7H7Cl | 126.586 | -2.365 |
| 100-57-2 | high | low | low | C6H6OHg | 294.703 | -2.3891 |
| 100021-79-2 | none | high | high | C16H32O2.C2H8N2 | 256.428 | -25.216 |
| 1000-23-3 | high | high | low | C4H6O4Cl2Sn | 307.704 | -8.6766 |
| 100004-94-2 | none | none | none | C13H11NO2 | 213.235 | -1.5864 |
| 10001-30-6 | none | none | none | C17H14O4 | 282.294 | -0.8408 |
| 100-02-7 | none | none | none | C6H5NO3 | 139.11 | -7.5665 |
| 100019-64-5 | none | none | none | C9H10N2O7FP | 308.157 | -34.083 |
| 10-35-5 | none | none | none | C4H6O2BrF | 184.992 | -23.473 |
| 100-12-9 | none | none | none | C8H9NO2 | 151.164 | -7.7443 |
| 100-22-1 | high | high | none | C10H16N2 | 164.251 | 0.40939 |
| 10000-42-7 | high | high | low | C20H18N4O3 | 362.388 | -5.7793 |
| 100-93-6 | high | high | high | C19H18N2O2S | 338.43 | -12.848 |
| 100-13-0 | none | none | low | C8H7NO2 | 149.149 | -10.212 |
| 100007-54-3 | none | none | none | C28H30O13 | 574.533 | -1.9839 |
| 100-29-8 | none | none | none | C8H9NO3 | 167.163 | -8.928 |
| 100-97-0 | high | high | high | C6H12N4 | 140.189 | 1.5849 |
| 1000339-51-4 | none | none | none | C7H4NO4F | 185.11 | -8.2861 |
| 1000339-31-0 | none | none | high | C12H16NCl | 209.719 | 0.65299 |
| 1000010-11-6 | none | none | none | C28H44N2O2 | 440.669 | -21.689 |
| 1000289-40-6 | none | none | none | C7H4N2Br2S | 307.997 | -2.2608 |
| 1000-56-2 | none | none | none | C3H7O4S.Na | 139.151 | -6.9141 |
| 1000269-51-1 | none | none | none | C13H12NO4B | 257.052 | -12.285 |
| 100011-00-5 | none | none | none | C15H24O2 | 236.354 | -18.044 |
| 1000-86-8 | none | none | none | C7H12 | 96.1723 | -10.397 |
| 1000-77-7 | high | high | none | HCl.C6H15NO6S2 | 261.318 | 1.5333 |
| 100009-92-5 | none | none | none | C20H23NO4 | 341.406 | 4.6216 |
| 1000068-25-6 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |
| 100-23-2 | none | high | none | C8H10N2O2 | 166.179 | -5.0759 |
| 100009-99-2 | low | high | none | C21H25NO4 | 355.433 | 2.9337 |
| 100-83-4 | high | none | low | C7H6O2 | 122.123 | -4.1407 |
| 1000018-58-5 | none | none | none | C6H4NBr2Cl | 285.366 | -3.6 |
| 1000-68-6 | none | none | none | C3H9NO3S2 | 171.24 | -3.0843 |
| 1000-91-5 | none | none | high | C5H14OSi | 118.251 | -35.679 |
| 100010-02-4 | none | none | none | C14H23NO | 221.343 | -6.1109 |
| 1000160-75-7 | none | none | low | C14H17O2BS | 260.164 | -20.35 |
| 100-87-8 | none | none | none | C7H8O3S | 172.204 | -10.732 |
| 1000-90-4 | none | none | none | Zn.C4H7OS2.C4H7OS2 | 135.231 | -2.7683 |
| 1000018-10-9 | none | none | none | C7H8N2OBr2 | 295.962 | -5.2121 |
| 10001-52-2 | high | high | none | C11H10N6O3S | 306.305 | 6.7202 |
| 100-47-0 | high | none | high | C7H5N | 103.124 | -6.0498 |