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50827 63 9 | Cheminformatics

Chemical : (2,4-dimethoxy-3,6-dioxocyclohexa-1,4-dien-1-yl)methyl N-methylcarbamate

Casrn : 50827-63-9

MolName : (2,4-dimethoxy-3,6-dioxocyclohexa-1,4-dien-1-yl)methyl N-methylcarbamate

MolecularFormula : C11H13NO6

Smiles : CNC(OCC(C(C=C(C1=O)OC)=O)=C1OC)=O

InChI : InChI=1S/C11H13NO6/c1-12-11(15)18-5-6-7(13)4-8(16-2)9(14)10(6)17-3/h4H,5H2,1-3H3,(H,12,15)

InChIK : DUBXAGKGDKBSND-UHFFFAOYSA-N

CanonicalSyTyLFy : 48b65c4fcf29ca0e

TotalMolweight : 255.225

Molweight : 255.225

MonoisotopicMass : 255.074289

CLogP : -0.3323

CLogS : -1.322

H Acceptors : 7

H Donors : 1

TotalSurfaceArea : 192.88

Relative PSA : 0.41777

PolarSurfaceArea : 90.93

Druglikeness : -0.8371

Mutagenic : high

Tumorigenic : high

Reproductive Effective : none

Irritant : none

Nasty Functions :

Shape Index : 0.61111

Molecula Flexibility : 0.47031

Molecular Complexity : 0.75973

Fragments : 1

Non HAtoms : 18

NonCHAtoms : 7

Electronegative Atoms : 7

Rotatable Bond : 5

Rings Closures : 1

Small Rings : 1

Sp3Atoms : 7

Amides : 1

StereoCon :

CAS Number Mutagenic Tumorigenic Irritant Molecule Formula Mol Weight Druglikeness
1000171-05-0nonenonenoneC27H37O3P440.562-24.592
1000339-34-3nonenonenoneC11H12N3OBr282.14-5.9074
100-15-2nonehighnoneC7H8N2O2152.153-5.7806
100-13-0nonenonelowC8H7NO2149.149-10.212
1000025-92-2nonenonenoneC20H16N2O2316.359-6.3825
1000339-45-6nonenonehighC8H14O2F2180.193-28.199
100-17-4nonenonenoneC7H7NO3153.137-7.2945
10001-51-1nonenonenoneC9H18N2O170.2555.9677
100021-84-9highhighhighH3O4P.C18H36O2.C2H8N2284.482-25.216
1000025-59-1nonenonenoneC14H11O3Cl262.691-1.449
100033-28-1lownonehighC6H9N7179.186-2.3035
100011-00-5nonenonenoneC15H24O2236.354-18.044
1000304-40-4nonenonenoneC11H17NO179.2622.2651
100-81-2nonenonenoneC8H11N121.182-2.1005
10002-97-8nonenonenoneC18H30O2278.4340.24997
100-77-6nonenonenoneC6H4N2Cl.Cl139.565-4.1248
100-25-4nonenonenoneC6H4N2O4168.108-7.74
100-66-3highnonehighC7H8O108.14-2.0846
1000-90-4nonenonenoneZn.C4H7OS2.C4H7OS2135.231-2.7683
100-47-0highnonehighC7H5N103.124-6.0498
100031-88-7nonenonehighC10H30O3Si4310.689-53.619
100-39-0highhighnoneC7H7Br171.037-7.8241
100009-01-6nonenonenoneC15H13N3O3283.286-2.3895
100-26-5nonenonenoneC7H5NO4167.12-1.5746
100010-02-4nonenonenoneC14H23NO221.343-6.1109
100032-79-9nonehighnoneC6H6N3O2Br.HCl232.037-11.653
1000269-71-5nonenonehighC12H18N2O2222.287-10.925
1000-67-5nonenonehighC4H9O4S.Na153.177-10.412
100021-82-7nonenonenoneH3O4P.C18H38N2O298.513-22.282
1000-50-6nonenonehighC6H15ClSi150.724-84.768
1000-58-4highhighhighC4H8Cl4Si226.006-54.611
100019-40-7nonenonenoneC14H15NO3245.277-1.947
1000339-24-1nonenonenoneC7H4NOF137.113-7.3916
1000018-58-5nonenonenoneC6H4NBr2Cl285.366-3.6
100-02-7nonenonenoneC6H5NO3139.11-7.5665
100-44-7highhighnoneC7H7Cl126.586-2.365
100-97-0highhighhighC6H12N4140.1891.5849
100-05-0nonenonenoneCl.C6H4N3O2150.117-9.1371
100008-90-0nonenonenoneC12H11N3O3245.237-1.9187
1000339-26-3nonenonenoneC14H7N2OBrCl2370.033-0.59356
1000018-49-4nonenonenoneC14H19NO5S313.3732.5797
100-65-2highnonenoneC6H7NO109.128-1.548
100013-07-8nonenonenoneC18H32B.Li259.263-11.013
1000018-59-6nonenonelowC10H15O2BrS279.197-14.078
1000018-56-3nonenonenoneC7H4N3O2Br242.032-0.39052
1000296-70-7nonenonenoneC19H27NO7S3477.6213.1322
1000-70-0nonelowhighC7H18N2Si2186.406-43.673
100-12-9nonenonenoneC8H9NO2151.164-7.7443
10003-73-3nonenonenoneHCl.C7H10N2122.17-2.0712
1000068-24-5nonenonelowC13H15NO4BCl295.529-44.638
100007-62-3nonenonehighC8H13NO139.197-8.1398
100-71-0nonenonenoneC7H9N107.155-2.2725
100-74-3highnonehighC6H13NO115.1753.7593
100-63-0highhighnoneC6H8N2108.144-4.3224
100-19-6nonenonenoneC8H7NO3165.148-7.0365
10001-30-6nonenonenoneC17H14O4282.294-0.8408
100005-68-3nonenonenoneC13H12O4232.234-4.9451
1000-46-0nonenonenoneC7H18Ge174.83-4.6976
1000339-52-5nonenonenoneC7H3N2O2F166.111-12.761
100001-06-7nonenonenoneI.C20H28NO298.448-2.3411