Chemical : (1S,2R,4R)-2-(Pyridin-3-yl)-7-azabicyclo[2.2.1]heptane
Casrn : 922500-16-1 |
MolName : (1S,2R,4R)-2-(Pyridin-3-yl)-7-azabicyclo[2.2.1]heptane |
MolecularFormula : C11H14N2 |
Smiles : C(C1)[C@H](C2)N[C@@H]1[C@H]2c1cccnc1 |
InChI : InChI=1S/C11H14N2/c1-2-8(7-12-5-1)10-6-9-3-4-11(10)13-9/h1-2,5,7,9-11,13H,3-4,6H2/t9-,10-,11+/m1/s1 |
InChIK : GYACOUGJSVTBRX-MXWKQRLJSA-N |
CanonicalSyTyLFy : 489b57f588f7bc5b |
TotalMolweight : 174.246 |
Molweight : 174.246 |
MonoisotopicMass : 174.115698 |
CLogP : 1.5022 |
CLogS : -2.135 |
H Acceptors : 2 |
H Donors : 1 |
TotalSurfaceArea : 135.26 |
Relative PSA : 0.16583 |
PolarSurfaceArea : 24.92 |
Druglikeness : 0.13585 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : |
Shape Index : 0.61538 |
Molecula Flexibility : 0.34518 |
Molecular Complexity : 0.73028 |
Fragments : 1 |
Non HAtoms : 13 |
NonCHAtoms : 2 |
Electronegative Atoms : 2 |
StereoCenters : 3 |
Rotatable Bond : 1 |
Rings Closures : 3 |
Small Rings : 4 |
Aromatic Rings : 1 |
Aromatic Atoms : 6 |
Sp3Atoms : 7 |
Amines : 1 |
AlkylAmines : 1 |
Aromatic Nitrogens : 1 |
BasicNitrogens : 1 |
StereoCon : this enantiomer |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 1000269-68-0 | none | none | none | C14H24N4 | 248.373 | 0.99367 |
| 100-17-4 | none | none | none | C7H7NO3 | 153.137 | -7.2945 |
| 100-87-8 | none | none | none | C7H8O3S | 172.204 | -10.732 |
| 100031-76-3 | none | none | none | C30H44NO8P | 577.652 | -46.719 |
| 1000296-70-7 | none | none | none | C19H27NO7S3 | 477.621 | 3.1322 |
| 10-35-5 | none | none | none | C4H6O2BrF | 184.992 | -23.473 |
| 1000018-21-2 | none | none | none | C17H25N3O6S | 399.467 | -41.344 |
| 100004-54-4 | none | high | none | C4H8Te | 183.708 | -3.9699 |
| 100020-94-8 | high | none | low | C12H17OCl | 212.719 | -11.962 |
| 1000017-92-4 | none | none | none | C6H4NBr2Cl | 285.366 | -3.6 |
| 1000-70-0 | none | low | high | C7H18N2Si2 | 186.406 | -43.673 |
| 1000068-26-7 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |
| 10001-51-1 | none | none | none | C9H18N2O | 170.255 | 5.9677 |
| 100-71-0 | none | none | none | C7H9N | 107.155 | -2.2725 |
| 100-86-7 | none | none | none | C10H14O | 150.22 | -2.4187 |
| 10002-37-6 | none | none | none | C9H16N2O | 168.239 | -3.8085 |
| 1000-43-7 | high | high | high | C8H18Cl2Si | 213.223 | -31.848 |
| 1000018-58-5 | none | none | none | C6H4NBr2Cl | 285.366 | -3.6 |
| 100009-23-2 | none | none | high | C17H22 | 226.362 | -9.7346 |
| 100007-57-6 | none | none | none | C72H113N19O24S6 | 1821.19 | -13.821 |
| 100021-79-2 | none | high | high | C16H32O2.C2H8N2 | 256.428 | -25.216 |
| 100011-01-6 | none | none | none | C9H18O2 | 158.24 | -2.3462 |
| 10-00-4 | none | none | none | C28H34O8 | 498.57 | -4.8409 |
| 1000-83-5 | low | high | high | C2H6N2OS | 106.149 | -2.264 |
| 100-28-7 | high | low | low | C7H4N2O3 | 164.12 | -21.552 |
| 100004-80-6 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
| 100-19-6 | none | none | none | C8H7NO3 | 165.148 | -7.0365 |
| 1000010-11-6 | none | none | none | C28H44N2O2 | 440.669 | -21.689 |
| 100-41-4 | high | high | high | C8H10 | 106.167 | -2.68 |
| 100-85-6 | none | none | none | HO.C10H16N | 150.244 | -2.6575 |
| 100005-68-3 | none | none | none | C13H12O4 | 232.234 | -4.9451 |
| 100021-05-4 | none | none | none | C21H28O2 | 312.451 | 0.95307 |
| 1000284-35-4 | none | none | high | C16H24O4 | 280.363 | -11.936 |
| 100-11-8 | low | high | none | C7H6NO2Br | 216.034 | -13.162 |
| 1000339-32-1 | none | none | none | C11H14NF | 179.237 | 0.6275 |
| 100008-89-7 | none | none | none | C11H10N4O3 | 246.225 | -1.8465 |
| 1000304-40-4 | none | none | none | C11H17NO | 179.262 | 2.2651 |
| 100017-22-9 | high | high | high | C5H8O2 | 100.117 | -8.1063 |
| 1000025-92-2 | none | none | none | C20H16N2O2 | 316.359 | -6.3825 |
| 100-83-4 | high | none | low | C7H6O2 | 122.123 | -4.1407 |
| 1000-82-4 | low | high | high | C2H6N2O2 | 90.0816 | 0.41759 |
| 100-95-8 | none | none | none | Cl.C23H41N2O | 361.592 | -17.647 |
| 100-52-7 | high | high | high | C7H6O | 106.124 | -4.225 |
| 1000018-13-2 | none | none | none | C11H14NO2Br | 272.141 | -5.4951 |
| 1000339-13-8 | low | none | low | C7H10NO4ClS | 239.678 | -21.883 |
| 1000284-53-6 | none | none | high | C18H36O2 | 284.482 | -15.583 |
| 1000-56-2 | none | none | none | C3H7O4S.Na | 139.151 | -6.9141 |
| 100004-79-3 | none | none | none | C13H11NO2 | 213.235 | -1.5864 |
| 1000018-23-4 | none | none | none | C12H17N3O3 | 251.285 | 2.8124 |
| 100021-82-7 | none | none | none | H3O4P.C18H38N2O | 298.513 | -22.282 |
| 100020-83-5 | none | none | low | C7H11O3B | 153.972 | -20.814 |
| 100005-79-6 | none | none | none | C12H9NS | 199.276 | -2.6106 |
| 017257-81-7 | none | none | none | C6H10O2 | 114.143 | 0.9106 |
| 100-62-9 | low | none | none | C7H7N | 105.14 | -1.1924 |
| 100-76-5 | none | none | high | C7H13N | 111.187 | 3.5517 |
| 100004-92-0 | none | none | none | C16H11NO2 | 249.268 | -1.5746 |
| 1000-36-8 | none | none | none | C11H25O3P | 236.29 | -27.011 |
| 100027-90-5 | high | high | none | C20H26N2Cl2.HCl.HCl | 365.346 | 4.1664 |
| 100-10-7 | none | high | high | C9H11NO | 149.192 | -1.8715 |
| 100-07-2 | high | high | low | C8H7O2Cl | 170.595 | -10.49 |