Chemryt - We contribute to the Chemicals, Pharmaceutical & Biotech industry using information technology

10001 08 8 | Cheminformatics

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
1000-91-5nonenonehighC5H14OSi118.251-35.679
10001-43-1nonenonenoneC15H18N6O2314.3484.1828
100-93-6highhighhighC19H18N2O2S338.43-12.848
100008-90-0nonenonenoneC12H11N3O3245.237-1.9187
1000339-25-2nonenonenoneC14H8N2OBrF319.133-1.9975
1000339-52-5nonenonenoneC7H3N2O2F166.111-12.761
100-86-7nonenonenoneC10H14O150.22-2.4187
1000303-67-2nonenonenoneC6H8N2O124.1432.717
1000-78-8highlownoneC11H24N2184.326-10.254
100021-84-9highhighhighH3O4P.C18H36O2.C2H8N2284.482-25.216
1000339-24-1nonenonenoneC7H4NOF137.113-7.3916
100-15-2nonehighnoneC7H8N2O2152.153-5.7806
100-69-6nonenonenoneC7H7N105.14-4.4598
10001-46-4nonenonenoneC9H11N3O3209.2041.9565
100009-99-2lowhighnoneC21H25NO4355.4332.9337
1000025-93-3nonenonenoneC20H17NO4335.358-1.6731
1000339-36-5nonenonenoneC16H19NO3S305.397-3.4866
1000017-93-5nonenonenoneC8H5N2O2Cl196.5932.9136
100012-67-7highhighhighC12H12O5236.222-19.846
1000-23-3highhighlowC4H6O4Cl2Sn307.704-8.6766
1000-16-4nonenonenoneC13H30NO3P279.359-34.244
1000-69-7highnonelowC7H18SSn252.996-9.6969
100021-46-3nonenonenoneC9H11NO2165.191-3.1955
100028-43-1nonenonenoneBr.C21H35N2315.523-2.5218
100007-55-4nonenonenoneC35H39O19763.676-1.2907
100016-58-8nonehighnoneC19H19NO5341.3621.8385
100005-44-5highnonelowC7H5O2ClS188.634-11.771
100-76-5nonenonehighC7H13N111.1873.5517
100010-00-2nonenonenoneC20H23NO5357.405-3.7157
100005-12-7nonenonelowC11H10NCl191.662.2675
1000-70-0nonelowhighC7H18N2Si2186.406-43.673
1000166-63-1nonehighnoneC20H23N8O2Br487.361-0.90793
100-00-5nonenonenoneC6H4NO2Cl157.556-7.4592
10003-69-7nonenonenoneC10H14O8S4390.4770.2775
100-57-2highlowlowC6H6OHg294.703-2.3891
1000296-71-8nonenonehighC19H27NO8S3493.62-2.9952
1000018-13-2nonenonenoneC11H14NO2Br272.141-5.4951
1000296-70-7nonenonenoneC19H27NO7S3477.6213.1322
100-54-9nonenonenoneC6H4N2104.112-6.0498
100-13-0nonenonelowC8H7NO2149.149-10.212
10003-95-9nonenonenoneC10H18N2O17P4562.146-25.989
100020-34-6nonenonenoneC13H18S2238.418-0.23079
100-09-4nonenonenoneC8H8O3152.149-1.597
10001-52-2highhighnoneC11H10N6O3S306.3056.7202
1000-43-7highhighhighC8H18Cl2Si213.223-31.848
100-10-7nonehighhighC9H11NO149.192-1.8715
1000068-25-6nonenonenoneC13H15NO4BF279.074-46.077
1000339-30-9nonenonenoneC8H10N3Cl183.6412.1
100-87-8nonenonenoneC7H8O3S172.204-10.732
100-05-0nonenonenoneCl.C6H4N3O2150.117-9.1371
100005-68-3nonenonenoneC13H12O4232.234-4.9451
100021-79-2nonehighhighC16H32O2.C2H8N2256.428-25.216
100-28-7highlowlowC7H4N2O3164.12-21.552
100-82-3nonenonenoneC7H8NF125.146-3.4112
100-49-2nonenonenoneC7H14O114.187-9.3679
100-16-3lowhighnoneC6H7N3O2153.141-9.8627
100020-95-9highnonelowC12H17OCl212.719-11.962
10002-06-9nonenonenoneC10H8N3ClS237.7142.0874
1000-44-8highhighlowC7H7Cl126.586-8.5908
100-96-9highnonenoneC7H10N2O138.169-1.7412