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40236 56 4 | Cheminformatics

Chemical : (1Z)-3,4,5,6,7,8-Hexahydro-1,2-diazocine

Casrn : 40236-56-4

MolName : (1Z)-3,4,5,6,7,8-Hexahydro-1,2-diazocine

MolecularFormula : C6H12N2

Smiles : C1CC/N=N\CCC1

InChI : InChI=1S/C6H12N2/c1-2-4-6-8-7-5-3-1/h1-6H2/b8-7-

InChIK : UHPDPQPPEHSQRR-FPLPWBNLSA-N

CanonicalSyTyLFy : a7d35f634ae50125

TotalMolweight : 112.175

Molweight : 112.175

MonoisotopicMass : 112.100048

CLogP : 1.4044

CLogS : -1.712

H Acceptors : 2

TotalSurfaceArea : 105.58

Relative PSA : 0.21803

PolarSurfaceArea : 24.72

Druglikeness : -9.7064

Mutagenic : low

Tumorigenic : high

Reproductive Effective : none

Irritant : none

Nasty Functions :

Shape Index : 0.625

Molecula Flexibility : 0.27498

Molecular Complexity : 0.44794

Fragments : 1

Non HAtoms : 8

NonCHAtoms : 2

Electronegative Atoms : 2

Rings Closures : 1

Sp3Atoms : 6

Symmetricatoms : 4

StereoCon :

CAS Number Mutagenic Tumorigenic Irritant Molecule Formula Mol Weight Druglikeness
100-59-4nonenonenoneCl.C6H5Mg101.411-2.3575
1000025-93-3nonenonenoneC20H17NO4335.358-1.6731
100032-79-9nonehighnoneC6H6N3O2Br.HCl232.037-11.653
100-95-8nonenonenoneCl.C23H41N2O361.592-17.647
100007-54-3nonenonenoneC28H30O13574.533-1.9839
1000-44-8highhighlowC7H7Cl126.586-8.5908
100-91-4nonenonehighC17H25NO3291.393.3475
10001-51-1nonenonenoneC9H18N2O170.2555.9677
1000018-70-1nonenonenoneC15H18N2O6322.316-6.5762
1000339-52-5nonenonenoneC7H3N2O2F166.111-12.761
1000018-26-7nonenonenoneC16H23NO3277.363-15.052
1000198-80-0nonenonenoneC11H14NF179.237-0.04876
100-63-0highhighnoneC6H8N2108.144-4.3224
1000-30-2nonenonehighC9H16O140.225-7.4662
100020-83-5nonenonelowC7H11O3B153.972-20.814
100-19-6nonenonenoneC8H7NO3165.148-7.0365
100022-13-7nonenonenoneHCl.C20H21NO4339.392.3133
100-25-4nonenonenoneC6H4N2O4168.108-7.74
100-12-9nonenonenoneC8H9NO2151.164-7.7443
1000068-25-6nonenonenoneC13H15NO4BF279.074-46.077
100021-46-3nonenonenoneC9H11NO2165.191-3.1955
100-65-2highnonenoneC6H7NO109.128-1.548
100008-90-0nonenonenoneC12H11N3O3245.237-1.9187
1000017-97-9nonenonenoneC10H11N3O2205.216-1.3937
100007-57-6nonenonenoneC72H113N19O24S61821.19-13.821
100-22-1highhighnoneC10H16N2164.2510.40939
1000-90-4nonenonenoneZn.C4H7OS2.C4H7OS2135.231-2.7683
1000-56-2nonenonenoneC3H7O4S.Na139.151-6.9141
1000-67-5nonenonehighC4H9O4S.Na153.177-10.412
100-51-6highhighhighC7H8O108.14-2.2456
100007-62-3nonenonehighC8H13NO139.197-8.1398
1000000-13-4highhighhighC21H28O12472.441-0.17986
100-68-5nonenonenoneC7H8S124.207-1.735
1000068-42-7nonenonenoneC10H11NO3BrFS324.169-2.2263
1000284-53-6nonenonehighC18H36O2284.482-15.583
100-54-9nonenonenoneC6H4N2104.112-6.0498
1000068-23-4nonelownoneC14H18NO5B291.11-44.603
1000018-56-3nonenonenoneC7H4N3O2Br242.032-0.39052
100007-87-2nonenonenoneC16H9N2OBr325.1640.88714
100033-12-3nonenonenoneC11H10N3O2Br296.123-13.354
1000018-50-7nonenonenoneC13H16N2O4264.28-7.3568
100-83-4highnonelowC7H6O2122.123-4.1407
1000339-28-5nonenonenoneC14H8N2OBrCl335.588-0.59356
1000-82-4lowhighhighC2H6N2O290.08160.41759
1000339-54-7nonenonenoneC9H7O2F3204.147-11.176
100027-27-8nonenonenoneCH3I.C20H24N2292.4253.4994
100-40-3nonenonehighC8H12108.183-9.1684
1000018-44-9nonenonenoneC13H16N2O5280.279-2.3885
100016-58-8nonehighnoneC19H19NO5341.3621.8385
1000018-25-6nonenonenoneC13H24N2O6S336.408-32.405
1000-86-8nonenonenoneC7H1296.1723-10.397
10003-95-9nonenonenoneC10H18N2O17P4562.146-25.989
10000-42-7highhighlowC20H18N4O3362.388-5.7793
100-81-2nonenonenoneC8H11N121.182-2.1005
100-09-4nonenonenoneC8H8O3152.149-1.597
10-00-4nonenonenoneC28H34O8498.57-4.8409
10003-42-6nonenonenoneC11H11NO4221.211-4.7046
1000339-23-0nonenonenoneC6H5N2O2Br217.022-3.3311
1000017-98-0nonenonenoneC8H4N2O2BrCl275.489-2.5326
1000-43-7highhighhighC8H18Cl2Si213.223-31.848