Chemical : (2S)-2-[1-(3-Bromophenyl)-2-nitroethyl]cyclohexan-1-one
Casrn : 921611-90-7 |
MolName : (2S)-2-[1-(3-Bromophenyl)-2-nitroethyl]cyclohexan-1-one |
MolecularFormula : C14H16NO3Br |
Smiles : [O-][N+](C[C@H]([C@H](CCCC1)C1=O)c1cccc(Br)c1)=O |
InChI : InChI=1S/C14H16BrNO3/c15-11-5-3-4-10(8-11)13(9-16(18)19)12-6-1-2-7-14(12)17/h3-5,8,12-13H,1-2,6-7,9H2/t12-,13-/m0/s1 |
InChIK : IUSVTFXTEAMOSM-STQMWFEESA-N |
CanonicalSyTyLFy : 7482392d30bc803e |
TotalMolweight : 326.189 |
Molweight : 326.189 |
MonoisotopicMass : 325.031355 |
CLogP : 2.6757 |
CLogS : -4.219 |
H Acceptors : 4 |
TotalSurfaceArea : 213.61 |
Relative PSA : 0.20345 |
PolarSurfaceArea : 62.89 |
Druglikeness : -15.215 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : |
Shape Index : 0.47368 |
Molecula Flexibility : 0.47533 |
Molecular Complexity : 0.76455 |
Fragments : 1 |
Non HAtoms : 19 |
NonCHAtoms : 5 |
Electronegative Atoms : 5 |
StereoCenters : 2 |
Rotatable Bond : 4 |
Rings Closures : 2 |
Small Rings : 2 |
Aromatic Rings : 1 |
Aromatic Atoms : 6 |
Sp3Atoms : 8 |
AcidicOxygens : 1 |
StereoCon : this enantiomer |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 100004-94-2 | none | none | none | C13H11NO2 | 213.235 | -1.5864 |
| 100-07-2 | high | high | low | C8H7O2Cl | 170.595 | -10.49 |
| 1000-23-3 | high | high | low | C4H6O4Cl2Sn | 307.704 | -8.6766 |
| 100-86-7 | none | none | none | C10H14O | 150.22 | -2.4187 |
| 100-96-9 | high | none | none | C7H10N2O | 138.169 | -1.7412 |
| 100008-36-4 | none | none | none | C17H22O2 | 258.36 | -5.6379 |
| 1000339-23-0 | none | none | none | C6H5N2O2Br | 217.022 | -3.3311 |
| 1000339-54-7 | none | none | none | C9H7O2F3 | 204.147 | -11.176 |
| 100-77-6 | none | none | none | C6H4N2Cl.Cl | 139.565 | -4.1248 |
| 1000-86-8 | none | none | none | C7H12 | 96.1723 | -10.397 |
| 1000-77-7 | high | high | none | HCl.C6H15NO6S2 | 261.318 | 1.5333 |
| 100-55-0 | none | none | none | C6H7NO | 109.128 | -1.9045 |
| 100031-98-9 | none | none | high | C12H29O4F3Si4 | 406.696 | -100.78 |
| 100004-80-6 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
| 100033-59-8 | none | none | none | C8H16N2 | 140.229 | 0.9406 |
| 100010-21-7 | none | none | none | C14H21NO | 219.327 | -4.2999 |
| 100021-81-6 | none | none | none | H3O4P.C20H42N2O | 326.566 | -22.282 |
| 100-85-6 | none | none | none | HO.C10H16N | 150.244 | -2.6575 |
| 10002-30-9 | none | none | none | C12H9NOS | 215.275 | 0.083087 |
| 1000339-45-6 | none | none | high | C8H14O2F2 | 180.193 | -28.199 |
| 10002-97-8 | none | none | none | C18H30O2 | 278.434 | 0.24997 |
| 10-13-2009 | none | none | none | C15H14O5 | 274.271 | -1.4702 |
| 1000269-66-8 | none | none | none | C12H20N4 | 220.319 | 0.5423 |
| 100-57-2 | high | low | low | C6H6OHg | 294.703 | -2.3891 |
| 100-51-6 | high | high | high | C7H8O | 108.14 | -2.2456 |
| 1000339-22-9 | none | none | none | C8H5NO4F2 | 217.127 | -8.0943 |
| 10003-73-3 | none | none | none | HCl.C7H10N2 | 122.17 | -2.0712 |
| 1000284-53-6 | none | none | high | C18H36O2 | 284.482 | -15.583 |
| 100-46-9 | none | none | none | C7H9N | 107.155 | -2.0712 |
| 1000068-24-5 | none | none | low | C13H15NO4BCl | 295.529 | -44.638 |
| 1000-84-6 | none | none | high | C4H9NO | 87.1215 | -6.3779 |
| 100004-95-3 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
| 100010-00-2 | none | none | none | C20H23NO5 | 357.405 | -3.7157 |
| 100-58-3 | none | none | none | Br.C6H5Mg | 101.411 | -2.3575 |
| 1000018-70-1 | none | none | none | C15H18N2O6 | 322.316 | -6.5762 |
| 100-66-3 | high | none | high | C7H8O | 108.14 | -2.0846 |
| 100-21-0 | high | none | high | C8H6O4 | 166.132 | -1.8442 |
| 100011-00-5 | none | none | none | C15H24O2 | 236.354 | -18.044 |
| 100-33-4 | none | none | none | C19H24N4O2 | 340.426 | -7.2784 |
| 1000018-25-6 | none | none | none | C13H24N2O6S | 336.408 | -32.405 |
| 100007-62-3 | none | none | high | C8H13NO | 139.197 | -8.1398 |
| 1000018-71-2 | none | none | high | C14H19N3O4 | 293.322 | -2.5213 |
| 1000-00-6 | none | none | high | C10H26OSi2 | 218.487 | -62.76 |
| 1000058-38-7 | none | none | none | C11H12N2O2 | 204.228 | -4.6529 |
| 10003-42-6 | none | none | none | C11H11NO4 | 221.211 | -4.7046 |
| 1000-44-8 | high | high | low | C7H7Cl | 126.586 | -8.5908 |
| 100-52-7 | high | high | high | C7H6O | 106.124 | -4.225 |
| 100-64-1 | high | high | none | C6H11NO | 113.159 | -6.4182 |
| 100021-79-2 | none | high | high | C16H32O2.C2H8N2 | 256.428 | -25.216 |
| 1000-78-8 | high | low | none | C11H24N2 | 184.326 | -10.254 |
| 1000-28-8 | none | none | none | C6H3OF11 | 300.067 | -44.343 |
| 100031-92-3 | none | none | high | C10H30OSi4 | 278.691 | -53.619 |
| 100-34-5 | none | none | none | Cl.C6H5N2 | 105.12 | -4.365 |
| 1000-69-7 | high | none | low | C7H18SSn | 252.996 | -9.6969 |
| 1000269-51-1 | none | none | none | C13H12NO4B | 257.052 | -12.285 |
| 1000-41-5 | none | none | low | C10H18O | 154.252 | -9.05 |
| 10-18-2004 | none | none | none | C6H8OS2 | 160.261 | -3.1913 |
| 100-41-4 | high | high | high | C8H10 | 106.167 | -2.68 |
| 100-20-9 | high | none | low | C8H4O2Cl2 | 203.024 | -10.706 |
| 100-89-0 | none | none | low | C18H36O6B2 | 370.1 | -16.157 |