Chemical : Piperazine, 1-methyl-4-(1-oxohexyl)-
Casrn : 10001-08-8 |
MolName : Piperazine, 1-methyl-4-(1-oxohexyl)- |
MolecularFormula : C11H22N2O |
Smiles : CCCCCC(N1CCN(C)CC1)=O |
InChI : InChI=1S/C11H22N2O/c1-3-4-5-6-11(14)13-9-7-12(2)8-10-13/h3-10H2,1-2H3 |
InChIK : TUBDWOUHWWRXLI-UHFFFAOYSA-N |
CanonicalSyTyLFy : b1fd0e3249d888e9 |
TotalMolweight : 198.309 |
Molweight : 198.309 |
MonoisotopicMass : 198.173213 |
CLogP : 1.8171 |
CLogS : -0.738 |
H Acceptors : 3 |
TotalSurfaceArea : 172.95 |
Relative PSA : 0.11645 |
PolarSurfaceArea : 23.55 |
Druglikeness : -3.1037 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : high |
Nasty Functions : |
Shape Index : 0.78571 |
Molecula Flexibility : 0.52303 |
Molecular Complexity : 0.48589 |
Fragments : 1 |
Non HAtoms : 14 |
NonCHAtoms : 3 |
Electronegative Atoms : 3 |
Rotatable Bond : 4 |
Rings Closures : 1 |
Small Rings : 1 |
Sp3Atoms : 11 |
Symmetricatoms : 2 |
Amides : 1 |
Amines : 1 |
AlkylAmines : 1 |
BasicNitrogens : 1 |
StereoCon : |
CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
---|---|---|---|---|---|---|
1000-91-5 | none | none | high | C5H14OSi | 118.251 | -35.679 |
10001-43-1 | none | none | none | C15H18N6O2 | 314.348 | 4.1828 |
100-93-6 | high | high | high | C19H18N2O2S | 338.43 | -12.848 |
100008-90-0 | none | none | none | C12H11N3O3 | 245.237 | -1.9187 |
1000339-25-2 | none | none | none | C14H8N2OBrF | 319.133 | -1.9975 |
1000339-52-5 | none | none | none | C7H3N2O2F | 166.111 | -12.761 |
100-86-7 | none | none | none | C10H14O | 150.22 | -2.4187 |
1000303-67-2 | none | none | none | C6H8N2O | 124.143 | 2.717 |
1000-78-8 | high | low | none | C11H24N2 | 184.326 | -10.254 |
100021-84-9 | high | high | high | H3O4P.C18H36O2.C2H8N2 | 284.482 | -25.216 |
1000339-24-1 | none | none | none | C7H4NOF | 137.113 | -7.3916 |
100-15-2 | none | high | none | C7H8N2O2 | 152.153 | -5.7806 |
100-69-6 | none | none | none | C7H7N | 105.14 | -4.4598 |
10001-46-4 | none | none | none | C9H11N3O3 | 209.204 | 1.9565 |
100009-99-2 | low | high | none | C21H25NO4 | 355.433 | 2.9337 |
1000025-93-3 | none | none | none | C20H17NO4 | 335.358 | -1.6731 |
1000339-36-5 | none | none | none | C16H19NO3S | 305.397 | -3.4866 |
1000017-93-5 | none | none | none | C8H5N2O2Cl | 196.593 | 2.9136 |
100012-67-7 | high | high | high | C12H12O5 | 236.222 | -19.846 |
1000-23-3 | high | high | low | C4H6O4Cl2Sn | 307.704 | -8.6766 |
1000-16-4 | none | none | none | C13H30NO3P | 279.359 | -34.244 |
1000-69-7 | high | none | low | C7H18SSn | 252.996 | -9.6969 |
100021-46-3 | none | none | none | C9H11NO2 | 165.191 | -3.1955 |
100028-43-1 | none | none | none | Br.C21H35N2 | 315.523 | -2.5218 |
100007-55-4 | none | none | none | C35H39O19 | 763.676 | -1.2907 |
100016-58-8 | none | high | none | C19H19NO5 | 341.362 | 1.8385 |
100005-44-5 | high | none | low | C7H5O2ClS | 188.634 | -11.771 |
100-76-5 | none | none | high | C7H13N | 111.187 | 3.5517 |
100010-00-2 | none | none | none | C20H23NO5 | 357.405 | -3.7157 |
100005-12-7 | none | none | low | C11H10NCl | 191.66 | 2.2675 |
1000-70-0 | none | low | high | C7H18N2Si2 | 186.406 | -43.673 |
1000166-63-1 | none | high | none | C20H23N8O2Br | 487.361 | -0.90793 |
100-00-5 | none | none | none | C6H4NO2Cl | 157.556 | -7.4592 |
10003-69-7 | none | none | none | C10H14O8S4 | 390.477 | 0.2775 |
100-57-2 | high | low | low | C6H6OHg | 294.703 | -2.3891 |
1000296-71-8 | none | none | high | C19H27NO8S3 | 493.62 | -2.9952 |
1000018-13-2 | none | none | none | C11H14NO2Br | 272.141 | -5.4951 |
1000296-70-7 | none | none | none | C19H27NO7S3 | 477.621 | 3.1322 |
100-54-9 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
100-13-0 | none | none | low | C8H7NO2 | 149.149 | -10.212 |
10003-95-9 | none | none | none | C10H18N2O17P4 | 562.146 | -25.989 |
100020-34-6 | none | none | none | C13H18S2 | 238.418 | -0.23079 |
100-09-4 | none | none | none | C8H8O3 | 152.149 | -1.597 |
10001-52-2 | high | high | none | C11H10N6O3S | 306.305 | 6.7202 |
1000-43-7 | high | high | high | C8H18Cl2Si | 213.223 | -31.848 |
100-10-7 | none | high | high | C9H11NO | 149.192 | -1.8715 |
1000068-25-6 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |
1000339-30-9 | none | none | none | C8H10N3Cl | 183.641 | 2.1 |
100-87-8 | none | none | none | C7H8O3S | 172.204 | -10.732 |
100-05-0 | none | none | none | Cl.C6H4N3O2 | 150.117 | -9.1371 |
100005-68-3 | none | none | none | C13H12O4 | 232.234 | -4.9451 |
100021-79-2 | none | high | high | C16H32O2.C2H8N2 | 256.428 | -25.216 |
100-28-7 | high | low | low | C7H4N2O3 | 164.12 | -21.552 |
100-82-3 | none | none | none | C7H8NF | 125.146 | -3.4112 |
100-49-2 | none | none | none | C7H14O | 114.187 | -9.3679 |
100-16-3 | low | high | none | C6H7N3O2 | 153.141 | -9.8627 |
100020-95-9 | high | none | low | C12H17OCl | 212.719 | -11.962 |
10002-06-9 | none | none | none | C10H8N3ClS | 237.714 | 2.0874 |
1000-44-8 | high | high | low | C7H7Cl | 126.586 | -8.5908 |
100-96-9 | high | none | none | C7H10N2O | 138.169 | -1.7412 |