Chemical : (1E)-1-(Bicyclo[2.2.2]octan-2-yl)-3-phenyltriaz-1-ene
Casrn : 90893-09-7 |
MolName : (1E)-1-(Bicyclo[2.2.2]octan-2-yl)-3-phenyltriaz-1-ene |
MolecularFormula : C14H19N3 |
Smiles : C(CC1CC2)C2CC1/N=N/Nc1ccccc1 |
InChI : InChI=1S/C14H19N3/c1-2-4-13(5-3-1)15-17-16-14-10-11-6-8-12(14)9-7-11/h1-5,11-12,14H,6-10H2,(H,15,16)/t11?,12?,14-/m0/s1 |
InChIK : BCYSDKQYGREGHU-YIZWMMSDSA-N |
CanonicalSyTyLFy : a3e558ea14091381 |
TotalMolweight : 229.326 |
Molweight : 229.326 |
MonoisotopicMass : 229.157897 |
CLogP : 5.1435 |
CLogS : -3.337 |
H Acceptors : 3 |
H Donors : 1 |
TotalSurfaceArea : 187.04 |
Relative PSA : 0.18435 |
PolarSurfaceArea : 36.75 |
Druglikeness : -4.062 |
Mutagenic : none |
Tumorigenic : high |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : |
Shape Index : 0.64706 |
Molecula Flexibility : 0.35533 |
Molecular Complexity : 0.59852 |
Fragments : 1 |
Non HAtoms : 17 |
NonCHAtoms : 3 |
Electronegative Atoms : 3 |
StereoCenters : 1 |
Rotatable Bond : 2 |
Rings Closures : 3 |
Small Rings : 4 |
Aromatic Rings : 1 |
Aromatic Atoms : 6 |
Sp3Atoms : 8 |
Symmetricatoms : 4 |
StereoCon : racemate |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 1000-63-1 | none | none | high | C8H18O | 130.23 | -19.78 |
| 1000-70-0 | none | low | high | C7H18N2Si2 | 186.406 | -43.673 |
| 1000018-70-1 | none | none | none | C15H18N2O6 | 322.316 | -6.5762 |
| 10002-30-9 | none | none | none | C12H9NOS | 215.275 | 0.083087 |
| 100-05-0 | none | none | none | Cl.C6H4N3O2 | 150.117 | -9.1371 |
| 100-28-7 | high | low | low | C7H4N2O3 | 164.12 | -21.552 |
| 1000018-50-7 | none | none | none | C13H16N2O4 | 264.28 | -7.3568 |
| 1000339-30-9 | none | none | none | C8H10N3Cl | 183.641 | 2.1 |
| 100-95-8 | none | none | none | Cl.C23H41N2O | 361.592 | -17.647 |
| 100-20-9 | high | none | low | C8H4O2Cl2 | 203.024 | -10.706 |
| 100-90-3 | none | none | none | C14H16N4O3S | 320.372 | 4.7301 |
| 100-62-9 | low | none | none | C7H7N | 105.14 | -1.1924 |
| 100004-54-4 | none | high | none | C4H8Te | 183.708 | -3.9699 |
| 100004-94-2 | none | none | none | C13H11NO2 | 213.235 | -1.5864 |
| 100011-01-6 | none | none | none | C9H18O2 | 158.24 | -2.3462 |
| 1000017-93-5 | none | none | none | C8H5N2O2Cl | 196.593 | 2.9136 |
| 1000339-24-1 | none | none | none | C7H4NOF | 137.113 | -7.3916 |
| 1000-91-5 | none | none | high | C5H14OSi | 118.251 | -35.679 |
| 100-41-4 | high | high | high | C8H10 | 106.167 | -2.68 |
| 100-70-9 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 100-74-3 | high | none | high | C6H13NO | 115.175 | 3.7593 |
| 100027-27-8 | none | none | none | CH3I.C20H24N2 | 292.425 | 3.4994 |
| 100031-98-9 | none | none | high | C12H29O4F3Si4 | 406.696 | -100.78 |
| 1000-44-8 | high | high | low | C7H7Cl | 126.586 | -8.5908 |
| 100-23-2 | none | high | none | C8H10N2O2 | 166.179 | -5.0759 |
| 10000-51-8 | none | none | none | C14H15NO3 | 245.277 | 0.10503 |
| 100-89-0 | none | none | low | C18H36O6B2 | 370.1 | -16.157 |
| 10002-06-9 | none | none | none | C10H8N3ClS | 237.714 | 2.0874 |
| 10001-13-5 | none | none | high | C12H22N2O | 210.32 | 3.9217 |
| 017257-81-7 | none | none | none | C6H10O2 | 114.143 | 0.9106 |
| 100-56-1 | high | low | low | C6H5ClHg | 313.149 | -2.3575 |
| 100003-85-8 | high | high | none | C13H8N2OCl2S | 311.192 | 1.0858 |
| 1000018-56-3 | none | none | none | C7H4N3O2Br | 242.032 | -0.39052 |
| 100-94-7 | none | none | none | Cl.C16H20N | 226.342 | -1.9788 |
| 100031-76-3 | none | none | none | C30H44NO8P | 577.652 | -46.719 |
| 100007-57-6 | none | none | none | C72H113N19O24S6 | 1821.19 | -13.821 |
| 100012-67-7 | high | high | high | C12H12O5 | 236.222 | -19.846 |
| 100017-22-9 | high | high | high | C5H8O2 | 100.117 | -8.1063 |
| 100007-87-2 | none | none | none | C16H9N2OBr | 325.164 | 0.88714 |
| 1000339-54-7 | none | none | none | C9H7O2F3 | 204.147 | -11.176 |
| 1000160-97-3 | none | none | none | C24H28N2O3.C11H8O3 | 392.497 | 1.9926 |
| 100023-32-3 | high | high | none | CH3O4S.C20H19N2O | 303.384 | 0.7545 |
| 1000160-96-2 | none | none | none | C24H28N2O3.C2H4O2 | 392.497 | 1.9926 |
| 1000018-26-7 | none | none | none | C16H23NO3 | 277.363 | -15.052 |
| 1000339-25-2 | none | none | none | C14H8N2OBrF | 319.133 | -1.9975 |
| 100-49-2 | none | none | none | C7H14O | 114.187 | -9.3679 |
| 100-40-3 | none | none | high | C8H12 | 108.183 | -9.1684 |
| 1000339-29-6 | none | none | none | C14H15N2OBr | 307.19 | -5.8756 |
| 1000-68-6 | none | none | none | C3H9NO3S2 | 171.24 | -3.0843 |
| 100011-00-5 | none | none | none | C15H24O2 | 236.354 | -18.044 |
| 100-14-1 | high | high | low | C7H6NO2Cl | 171.583 | -7.5061 |
| 100-10-7 | none | high | high | C9H11NO | 149.192 | -1.8715 |
| 100009-99-2 | low | high | none | C21H25NO4 | 355.433 | 2.9337 |
| 1000-50-6 | none | none | high | C6H15ClSi | 150.724 | -84.768 |
| 100004-81-7 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
| 100-13-0 | none | none | low | C8H7NO2 | 149.149 | -10.212 |
| 100-25-4 | none | none | none | C6H4N2O4 | 168.108 | -7.74 |
| 100-01-6 | none | none | none | C6H6N2O2 | 138.126 | -7.2389 |
| 100016-73-7 | high | high | high | C6H5OCl.C10H16O.CH2O | 152.236 | -3.7075 |
| 100-46-9 | none | none | none | C7H9N | 107.155 | -2.0712 |