Chemical : (1R,2R,4S,5S)-9-(~2~H_3_)Methyl-3-oxa-9-azatricyclo[3.3.1.0~2,4~]nonan-7-yl (2S)-3-hydroxy-2-phenylpropanoate--hydrogen bromide (1/1)
Casrn : 1279037-70-5 |
MolName : (1R,2R,4S,5S)-9-(~2~H_3_)Methyl-3-oxa-9-azatricyclo[3.3.1.0~2,4~]nonan-7-yl (2S)-3-hydroxy-2-phenylpropanoate--hydrogen bromide (1/1) |
MolecularFormula : HBr.C17H18NO4D3 |
Smiles : [2H]C([2H])([2H])N1[C@@H](C2)[C@@H]3O[C@@H]3[C@H]1CC2OC([C@H](CO)c1ccccc1)=O.Br |
InChI : InChI=1S/C17H21NO4.BrH/c1-18-13-7-11(8-14(18)16-15(13)22-16)21-17(20)12(9-19)10-5-3-2-4-6-10;/h2-6,11-16,19H,7-9H2,1H3;1H/t12-,13+,14+,15-,16-;/m1./s1/i1D3; |
InChIK : WTGQALLALWYDJH-KNNKKKQLSA-N |
CanonicalSyTyLFy : faa14cc7018e171d |
TotalMolweight : 387.287 |
Molweight : 306.375 |
MonoisotopicMass : 306.165584 |
CLogP : 0.779 |
CLogS : -2.295 |
H Acceptors : 5 |
H Donors : 1 |
TotalSurfaceArea : 223.35 |
Relative PSA : 0.25673 |
PolarSurfaceArea : 62.3 |
Druglikeness : 2.017 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : oxiran/aziridine; unwanted atom |
Shape Index : 0.52 |
Molecula Flexibility : 0.3784 |
Molecular Complexity : 0.86954 |
Fragments : 2 |
Non HAtoms : 25 |
NonCHAtoms : 8 |
Electronegative Atoms : 5 |
StereoCenters : 6 |
Rotatable Bond : 6 |
Rings Closures : 4 |
Small Rings : 6 |
Aromatic Rings : 1 |
Aromatic Atoms : 6 |
Sp3Atoms : 14 |
Symmetricatoms : 4 |
Amines : 1 |
AlkylAmines : 1 |
BasicNitrogens : 1 |
StereoCon : unknown chirality |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 100-18-5 | none | none | none | C12H18 | 162.275 | -2.5088 |
| 1000339-25-2 | none | none | none | C14H8N2OBrF | 319.133 | -1.9975 |
| 1000339-13-8 | low | none | low | C7H10NO4ClS | 239.678 | -21.883 |
| 1000-87-9 | none | none | none | C7H12 | 96.1723 | -2.6557 |
| 100007-57-6 | none | none | none | C72H113N19O24S6 | 1821.19 | -13.821 |
| 100009-92-5 | none | none | none | C20H23NO4 | 341.406 | 4.6216 |
| 100009-01-6 | none | none | none | C15H13N3O3 | 283.286 | -2.3895 |
| 017257-81-7 | none | none | none | C6H10O2 | 114.143 | 0.9106 |
| 100004-94-2 | none | none | none | C13H11NO2 | 213.235 | -1.5864 |
| 1000-56-2 | none | none | none | C3H7O4S.Na | 139.151 | -6.9141 |
| 1000017-93-5 | none | none | none | C8H5N2O2Cl | 196.593 | 2.9136 |
| 100031-88-7 | none | none | high | C10H30O3Si4 | 310.689 | -53.619 |
| 1000058-38-7 | none | none | none | C11H12N2O2 | 204.228 | -4.6529 |
| 1000339-30-9 | none | none | none | C8H10N3Cl | 183.641 | 2.1 |
| 100018-96-0 | high | high | none | C20H39O2I | 438.428 | -31.232 |
| 100-95-8 | none | none | none | Cl.C23H41N2O | 361.592 | -17.647 |
| 1000339-36-5 | none | none | none | C16H19NO3S | 305.397 | -3.4866 |
| 100-39-0 | high | high | none | C7H7Br | 171.037 | -7.8241 |
| 1000339-31-0 | none | none | high | C12H16NCl | 209.719 | 0.65299 |
| 100-40-3 | none | none | high | C8H12 | 108.183 | -9.1684 |
| 100010-00-2 | none | none | none | C20H23NO5 | 357.405 | -3.7157 |
| 1000269-67-9 | none | none | none | C13H22N4 | 234.346 | 0.99367 |
| 1000-91-5 | none | none | high | C5H14OSi | 118.251 | -35.679 |
| 1000339-29-6 | none | none | none | C14H15N2OBr | 307.19 | -5.8756 |
| 1000018-25-6 | none | none | none | C13H24N2O6S | 336.408 | -32.405 |
| 1000-40-4 | high | none | low | C10H24S2Sn | 327.143 | -7.0269 |
| 10003-42-6 | none | none | none | C11H11NO4 | 221.211 | -4.7046 |
| 100007-62-3 | none | none | high | C8H13NO | 139.197 | -8.1398 |
| 1000-36-8 | none | none | none | C11H25O3P | 236.29 | -27.011 |
| 100-66-3 | high | none | high | C7H8O | 108.14 | -2.0846 |
| 1000339-28-5 | none | none | none | C14H8N2OBrCl | 335.588 | -0.59356 |
| 100-83-4 | high | none | low | C7H6O2 | 122.123 | -4.1407 |
| 100-76-5 | none | none | high | C7H13N | 111.187 | 3.5517 |
| 100031-92-3 | none | none | high | C10H30OSi4 | 278.691 | -53.619 |
| 1000068-26-7 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |
| 100-55-0 | none | none | none | C6H7NO | 109.128 | -1.9045 |
| 100-91-4 | none | none | high | C17H25NO3 | 291.39 | 3.3475 |
| 1000-00-6 | none | none | high | C10H26OSi2 | 218.487 | -62.76 |
| 1000-30-2 | none | none | high | C9H16O | 140.225 | -7.4662 |
| 100-73-2 | high | none | none | C6H8O2 | 112.128 | -6.3422 |
| 10001-43-1 | none | none | none | C15H18N6O2 | 314.348 | 4.1828 |
| 100-41-4 | high | high | high | C8H10 | 106.167 | -2.68 |
| 1000-41-5 | none | none | low | C10H18O | 154.252 | -9.05 |
| 10002-06-9 | none | none | none | C10H8N3ClS | 237.714 | 2.0874 |
| 1000018-24-5 | none | none | none | C12H18N4O3 | 266.3 | -0.33651 |
| 1000339-27-4 | none | none | none | C14H8N3O3Br | 346.14 | -5.8142 |
| 1000018-48-3 | none | none | none | C12H15NO4S | 269.32 | 1.5148 |
| 100-48-1 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 1000010-11-6 | none | none | none | C28H44N2O2 | 440.669 | -21.689 |
| 100027-33-6 | none | none | none | I.C21H27N2O | 323.458 | 3.6949 |
| 100-19-6 | none | none | none | C8H7NO3 | 165.148 | -7.0365 |
| 100-53-8 | none | high | high | C7H8S | 124.207 | -6.3177 |
| 1000339-32-1 | none | none | none | C11H14NF | 179.237 | 0.6275 |
| 10-00-4 | none | none | none | C28H34O8 | 498.57 | -4.8409 |
| 1000-67-5 | none | none | high | C4H9O4S.Na | 153.177 | -10.412 |
| 100021-84-9 | high | high | high | H3O4P.C18H36O2.C2H8N2 | 284.482 | -25.216 |
| 10-31-2001 | none | none | none | C21H28NO6P | 421.428 | -10.542 |
| 1000018-49-4 | none | none | none | C14H19NO5S | 313.373 | 2.5797 |
| 1000018-44-9 | none | none | none | C13H16N2O5 | 280.279 | -2.3885 |
| 100-87-8 | none | none | none | C7H8O3S | 172.204 | -10.732 |
2 Click to Load Molecule - (1R,2R,4S,5S)-9-(~2~H_3_)Methyl-3-oxa-9-azatricyclo[3.3.1.0~2,4~]nonan-7-yl (2S)-3-hydroxy-2-phenylpropanoate--hydrogen bromide (1/1)
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