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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
1000339-24-1nonenonenoneC7H4NOF137.113-7.3916
100-82-3nonenonenoneC7H8NF125.146-3.4112
1000284-53-6nonenonehighC18H36O2284.482-15.583
1000269-51-1nonenonenoneC13H12NO4B257.052-12.285
1000-90-4nonenonenoneZn.C4H7OS2.C4H7OS2135.231-2.7683
1000296-71-8nonenonehighC19H27NO8S3493.62-2.9952
100-71-0nonenonenoneC7H9N107.155-2.2725
1000-40-4highnonelowC10H24S2Sn327.143-7.0269
1000-16-4nonenonenoneC13H30NO3P279.359-34.244
100-73-2highnonenoneC6H8O2112.128-6.3422
1000018-23-4nonenonenoneC12H17N3O3251.2852.8124
1000018-51-8nonenonenoneC10H10N2O2S2254.3331.3137
100021-82-7nonenonenoneH3O4P.C18H38N2O298.513-22.282
100-95-8nonenonenoneCl.C23H41N2O361.592-17.647
100021-85-0nonehighhighH3O4P.C16H32O2.C2H8N2256.428-25.216
100-51-6highhighhighC7H8O108.14-2.2456
100005-01-4nonenonehighC8H21BrSSi2285.397-52.815
1000339-13-8lownonelowC7H10NO4ClS239.678-21.883
1000018-71-2nonenonehighC14H19N3O4293.322-2.5213
10002-37-6nonenonenoneC9H16N2O168.239-3.8085
1000018-48-3nonenonenoneC12H15NO4S269.321.5148
1000339-29-6nonenonenoneC14H15N2OBr307.19-5.8756
1000-91-5nonenonehighC5H14OSi118.251-35.679
100021-46-3nonenonenoneC9H11NO2165.191-3.1955
100-93-6highhighhighC19H18N2O2S338.43-12.848
100-04-9nonehighnoneCl.C8H10N3148.188-2.0275
100012-49-5nonenonenoneC10H2O4Br4505.738-8.4981
1000068-65-4nonenonenoneC13H15NO4BF279.074-46.077
100-74-3highnonehighC6H13NO115.1753.7593
100019-40-7nonenonenoneC14H15NO3245.277-1.947
100008-90-0nonenonenoneC12H11N3O3245.237-1.9187
100-86-7nonenonenoneC10H14O150.22-2.4187
100020-95-9highnonelowC12H17OCl212.719-11.962
1000-86-8nonenonenoneC7H1296.1723-10.397
100-34-5nonenonenoneCl.C6H5N2105.12-4.365
1000339-36-5nonenonenoneC16H19NO3S305.397-3.4866
1000269-65-7nonenonenoneC12H19N3205.3040.25629
1000-78-8highlownoneC11H24N2184.326-10.254
100011-01-6nonenonenoneC9H18O2158.24-2.3462
100012-67-7highhighhighC12H12O5236.222-19.846
10-00-4nonenonenoneC28H34O8498.57-4.8409
1000018-70-1nonenonenoneC15H18N2O6322.316-6.5762
100-66-3highnonehighC7H8O108.14-2.0846
100010-00-2nonenonenoneC20H23NO5357.405-3.7157
1000018-44-9nonenonenoneC13H16N2O5280.279-2.3885
1000068-26-7nonenonenoneC13H15NO4BF279.074-46.077
100001-06-7nonenonenoneI.C20H28NO298.448-2.3411
1000017-98-0nonenonenoneC8H4N2O2BrCl275.489-2.5326
1000339-28-5nonenonenoneC14H8N2OBrCl335.588-0.59356
100-44-7highhighnoneC7H7Cl126.586-2.365
1000-69-7highnonelowC7H18SSn252.996-9.6969
10001-30-6nonenonenoneC17H14O4282.294-0.8408
1000018-24-5nonenonenoneC12H18N4O3266.3-0.33651
1000000-13-4highhighhighC21H28O12472.441-0.17986
1000304-40-4nonenonenoneC11H17NO179.2622.2651
100011-00-5nonenonenoneC15H24O2236.354-18.044
100010-02-4nonenonenoneC14H23NO221.343-6.1109
100-77-6nonenonenoneC6H4N2Cl.Cl139.565-4.1248
100008-89-7nonenonenoneC11H10N4O3246.225-1.8465
1000-05-1nonenonehighC8H26O3Si4282.635-83.299