Chemical : (1S,5S)-1-Methyl-3-methylidene-6,8-diazabicyclo[3.2.2]nonane-7,9-dione
Casrn : 530125-31-6 |
MolName : (1S,5S)-1-Methyl-3-methylidene-6,8-diazabicyclo[3.2.2]nonane-7,9-dione |
MolecularFormula : C9H12N2O2 |
Smiles : C[C@](CC(C[C@@H]1N2)=C)(C2=O)NC1=O |
InChI : InChI=1S/C9H12N2O2/c1-5-3-6-7(12)11-9(2,4-5)8(13)10-6/h6H,1,3-4H2,2H3,(H,10,13)(H,11,12)/t6-,9-/m0/s1 |
InChIK : MWJLURSBDXHFBG-RCOVLWMOSA-N |
CanonicalSyTyLFy : 80b4887b5038f407 |
TotalMolweight : 180.206 |
Molweight : 180.206 |
MonoisotopicMass : 180.089878 |
CLogP : -0.4561 |
CLogS : -1.348 |
H Acceptors : 4 |
H Donors : 2 |
TotalSurfaceArea : 130.36 |
Relative PSA : 0.37588 |
PolarSurfaceArea : 58.2 |
Druglikeness : 2.4861 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : |
Shape Index : 0.46154 |
Molecula Flexibility : 0.18978 |
Molecular Complexity : 0.79924 |
Fragments : 1 |
Non HAtoms : 13 |
NonCHAtoms : 4 |
Electronegative Atoms : 4 |
StereoCenters : 2 |
Rings Closures : 2 |
Small Rings : 3 |
Sp3Atoms : 5 |
Amides : 2 |
StereoCon : this enantiomer |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 100005-68-3 | none | none | none | C13H12O4 | 232.234 | -4.9451 |
| 10001-30-6 | none | none | none | C17H14O4 | 282.294 | -0.8408 |
| 1000-77-7 | high | high | none | HCl.C6H15NO6S2 | 261.318 | 1.5333 |
| 1000018-70-1 | none | none | none | C15H18N2O6 | 322.316 | -6.5762 |
| 100-18-5 | none | none | none | C12H18 | 162.275 | -2.5088 |
| 1000-63-1 | none | none | high | C8H18O | 130.23 | -19.78 |
| 100-22-1 | high | high | none | C10H16N2 | 164.251 | 0.40939 |
| 100-10-7 | none | high | high | C9H11NO | 149.192 | -1.8715 |
| 100-75-4 | high | high | high | C5H10N2O | 114.147 | -0.86877 |
| 1000339-33-2 | none | none | none | C10H11NClF | 199.655 | 0.76 |
| 10001-08-8 | none | none | high | C11H22N2O | 198.309 | -3.1037 |
| 1000025-93-3 | none | none | none | C20H17NO4 | 335.358 | -1.6731 |
| 100-41-4 | high | high | high | C8H10 | 106.167 | -2.68 |
| 1000-30-2 | none | none | high | C9H16O | 140.225 | -7.4662 |
| 100009-23-2 | none | none | high | C17H22 | 226.362 | -9.7346 |
| 100020-83-5 | none | none | low | C7H11O3B | 153.972 | -20.814 |
| 100002-29-7 | none | none | none | C12H18N2O3 | 238.286 | 2.8956 |
| 1000339-29-6 | none | none | none | C14H15N2OBr | 307.19 | -5.8756 |
| 10003-67-5 | none | none | none | C33H62O6 | 554.849 | -22.973 |
| 100008-90-0 | none | none | none | C12H11N3O3 | 245.237 | -1.9187 |
| 1000339-55-8 | none | none | none | C9H7O2F3 | 204.147 | -12.197 |
| 1000-22-2 | low | high | low | C6H14O2FPS | 200.213 | -11.052 |
| 1000017-92-4 | none | none | none | C6H4NBr2Cl | 285.366 | -3.6 |
| 100031-92-3 | none | none | high | C10H30OSi4 | 278.691 | -53.619 |
| 100016-58-8 | none | high | none | C19H19NO5 | 341.362 | 1.8385 |
| 10003-69-7 | none | none | none | C10H14O8S4 | 390.477 | 0.2775 |
| 100016-73-7 | high | high | high | C6H5OCl.C10H16O.CH2O | 152.236 | -3.7075 |
| 1000152-84-0 | none | none | none | C6H2NBr2F3 | 304.891 | -10.75 |
| 100007-67-8 | high | none | low | C5H7OClF2 | 156.559 | -12.702 |
| 1000269-66-8 | none | none | none | C12H20N4 | 220.319 | 0.5423 |
| 100-46-9 | none | none | none | C7H9N | 107.155 | -2.0712 |
| 100004-95-3 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
| 1000-56-2 | none | none | none | C3H7O4S.Na | 139.151 | -6.9141 |
| 100011-00-5 | none | none | none | C15H24O2 | 236.354 | -18.044 |
| 100008-36-4 | none | none | none | C17H22O2 | 258.36 | -5.6379 |
| 100021-05-4 | none | none | none | C21H28O2 | 312.451 | 0.95307 |
| 100005-44-5 | high | none | low | C7H5O2ClS | 188.634 | -11.771 |
| 1000-00-6 | none | none | high | C10H26OSi2 | 218.487 | -62.76 |
| 100001-06-7 | none | none | none | I.C20H28NO | 298.448 | -2.3411 |
| 1000018-25-6 | none | none | none | C13H24N2O6S | 336.408 | -32.405 |
| 100008-84-2 | none | none | none | C22H14N2O2 | 338.365 | 3.1859 |
| 1000171-05-0 | none | none | none | C27H37O3P | 440.562 | -24.592 |
| 1000068-26-7 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |
| 100013-07-8 | none | none | none | C18H32B.Li | 259.263 | -11.013 |
| 1000-86-8 | none | none | none | C7H12 | 96.1723 | -10.397 |
| 1000018-24-5 | none | none | none | C12H18N4O3 | 266.3 | -0.33651 |
| 100-05-0 | none | none | none | Cl.C6H4N3O2 | 150.117 | -9.1371 |
| 017257-81-7 | none | none | none | C6H10O2 | 114.143 | 0.9106 |
| 100-13-0 | none | none | low | C8H7NO2 | 149.149 | -10.212 |
| 1000339-25-2 | none | none | none | C14H8N2OBrF | 319.133 | -1.9975 |
| 1000017-94-6 | none | none | none | C8H5N2O2Cl | 196.593 | 2.9136 |
| 100-74-3 | high | none | high | C6H13NO | 115.175 | 3.7593 |
| 1000339-28-5 | none | none | none | C14H8N2OBrCl | 335.588 | -0.59356 |
| 1000068-24-5 | none | none | low | C13H15NO4BCl | 295.529 | -44.638 |
| 100-32-3 | none | none | none | C12H8N2O4S2 | 308.338 | -7.3436 |
| 100005-01-4 | none | none | high | C8H21BrSSi2 | 285.397 | -52.815 |
| 1000339-13-8 | low | none | low | C7H10NO4ClS | 239.678 | -21.883 |
| 100009-92-5 | none | none | none | C20H23NO4 | 341.406 | 4.6216 |
| 100-62-9 | low | none | none | C7H7N | 105.14 | -1.1924 |
| 1000-90-4 | none | none | none | Zn.C4H7OS2.C4H7OS2 | 135.231 | -2.7683 |
2 Click to Load Molecule - (1S,5S)-1-Methyl-3-methylidene-6,8-diazabicyclo[3.2.2]nonane-7,9-dione
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