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1000018 24 5 | Cheminformatics

Chemical : Ethyl [6-oxo-4-(piperazin-1-yl)pyridazin-1(6H)-yl]acetate

Casrn : 1000018-24-5

MolName : Ethyl [6-oxo-4-(piperazin-1-yl)pyridazin-1(6H)-yl]acetate

MolecularFormula : C12H18N4O3

Smiles : CCOC(CN1N=CC(N2CCNCC2)=CC1=O)=O

InChI : InChI=1S/C12H18N4O3/c1-2-19-12(18)9-16-11(17)7-10(8-14-16)15-5-3-13-4-6-15/h7-8,13H,2-6,9H2,1H3

InChIK : RVWYQADKYFRQJZ-UHFFFAOYSA-N

CanonicalSyTyLFy : 7419dd746d96bb12

TotalMolweight : 266.3

Molweight : 266.3

MonoisotopicMass : 266.137891

CLogP : -0.8158

CLogS : -0.351

H Acceptors : 7

H Donors : 1

TotalSurfaceArea : 208.35

Relative PSA : 0.31749

PolarSurfaceArea : 74.24

Druglikeness : -0.33651

Mutagenic : none

Tumorigenic : none

Reproductive Effective : low

Irritant : none

Nasty Functions :

Shape Index : 0.68421

Molecula Flexibility : 0.52438

Molecular Complexity : 0.70798

Fragments : 1

Non HAtoms : 19

NonCHAtoms : 7

Electronegative Atoms : 7

Rotatable Bond : 5

Rings Closures : 2

Small Rings : 2

Sp3Atoms : 9

Symmetricatoms : 2

Amines : 1

AlkylAmines : 1

BasicNitrogens : 1

StereoCon :

CAS Number Mutagenic Tumorigenic Irritant Molecule Formula Mol Weight Druglikeness
100-28-7highlowlowC7H4N2O3164.12-21.552
100004-95-3nonenonenoneC13H11NO3229.234-1.3547
1000018-26-7nonenonenoneC16H23NO3277.363-15.052
10000-42-7highhighlowC20H18N4O3362.388-5.7793
100-07-2highhighlowC8H7O2Cl170.595-10.49
1000160-97-3nonenonenoneC24H28N2O3.C11H8O3392.4971.9926
100002-29-7nonenonenoneC12H18N2O3238.2862.8956
100-87-8nonenonenoneC7H8O3S172.204-10.732
1000-58-4highhighhighC4H8Cl4Si226.006-54.611
100004-78-2nonenonenoneC16H11NO2249.268-1.5746
1000-70-0nonelowhighC7H18N2Si2186.406-43.673
100-69-6nonenonenoneC7H7N105.14-4.4598
100008-36-4nonenonenoneC17H22O2258.36-5.6379
100022-13-7nonenonenoneHCl.C20H21NO4339.392.3133
100007-57-6nonenonenoneC72H113N19O24S61821.19-13.821
10001-08-8nonenonehighC11H22N2O198.309-3.1037
1000339-32-1nonenonenoneC11H14NF179.2370.6275
100-44-7highhighnoneC7H7Cl126.586-2.365
100-90-3nonenonenoneC14H16N4O3S320.3724.7301
1000-46-0nonenonenoneC7H18Ge174.83-4.6976
1000-68-6nonenonenoneC3H9NO3S2171.24-3.0843
100-34-5nonenonenoneCl.C6H5N2105.12-4.365
1000269-51-1nonenonenoneC13H12NO4B257.052-12.285
1000198-76-4nonenonenoneC11H12NF3215.217-5.8988
1000058-38-7nonenonenoneC11H12N2O2204.228-4.6529
100010-02-4nonenonenoneC14H23NO221.343-6.1109
1000-43-7highhighhighC8H18Cl2Si213.223-31.848
100007-67-8highnonelowC5H7OClF2156.559-12.702
10-13-2009nonenonenoneC15H14O5274.271-1.4702
1000339-45-6nonenonehighC8H14O2F2180.193-28.199
1000-83-5lowhighhighC2H6N2OS106.149-2.264
100004-54-4nonehighnoneC4H8Te183.708-3.9699
10001-13-5nonenonehighC12H22N2O210.323.9217
100-27-6lownonenoneC8H9NO3167.163-9.2735
100031-76-3nonenonenoneC30H44NO8P577.652-46.719
100-19-6nonenonenoneC8H7NO3165.148-7.0365
100-83-4highnonelowC7H6O2122.123-4.1407
100-52-7highhighhighC7H6O106.124-4.225
100012-49-5nonenonenoneC10H2O4Br4505.738-8.4981
1000289-40-6nonenonenoneC7H4N2Br2S307.997-2.2608
100-73-2highnonenoneC6H8O2112.128-6.3422
1000018-59-6nonenonelowC10H15O2BrS279.197-14.078
100008-89-7nonenonenoneC11H10N4O3246.225-1.8465
1000269-67-9nonenonenoneC13H22N4234.3460.99367
100003-85-8highhighnoneC13H8N2OCl2S311.1921.0858
1000339-52-5nonenonenoneC7H3N2O2F166.111-12.761
100-09-4nonenonenoneC8H8O3152.149-1.597
100-26-5nonenonenoneC7H5NO4167.12-1.5746
10000-20-1nonelowhighC12H32N2Si2260.572-64.51
100001-06-7nonenonenoneI.C20H28NO298.448-2.3411
100-58-3nonenonenoneBr.C6H5Mg101.411-2.3575
100017-22-9highhighhighC5H8O2100.117-8.1063
100020-95-9highnonelowC12H17OCl212.719-11.962
100-04-9nonehighnoneCl.C8H10N3148.188-2.0275
1000018-39-2highhighlowC13H20N2O2S268.381.9315
10-35-5nonenonenoneC4H6O2BrF184.992-23.473
1000018-10-9nonenonenoneC7H8N2OBr2295.962-5.2121
1000025-59-1nonenonenoneC14H11O3Cl262.691-1.449
100010-00-2nonenonenoneC20H23NO5357.405-3.7157
1000-36-8nonenonenoneC11H25O3P236.29-27.011