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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
10003-95-9nonenonenoneC10H18N2O17P4562.146-25.989
1000198-80-0nonenonenoneC11H14NF179.237-0.04876
1000018-59-6nonenonelowC10H15O2BrS279.197-14.078
100-41-4highhighhighC8H10106.167-2.68
1000-77-7highhighnoneHCl.C6H15NO6S2261.3181.5333
100003-81-4highhighnoneC8H7N2OClS214.6761.4208
1000339-31-0nonenonehighC12H16NCl209.7190.65299
100017-22-9highhighhighC5H8O2100.117-8.1063
1000279-69-5nonenonenoneC20H19N2O3ClS402.9015.7907
100-87-8nonenonenoneC7H8O3S172.204-10.732
1000152-84-0nonenonenoneC6H2NBr2F3304.891-10.75
10-13-2009nonenonenoneC15H14O5274.271-1.4702
100-26-5nonenonenoneC7H5NO4167.12-1.5746
1000018-06-3nonenonenoneC8H8N3Br226.0770.34749
100-90-3nonenonenoneC14H16N4O3S320.3724.7301
1000339-34-3nonenonenoneC11H12N3OBr282.14-5.9074
1000-50-6nonenonehighC6H15ClSi150.724-84.768
1000339-26-3nonenonenoneC14H7N2OBrCl2370.033-0.59356
100-66-3highnonehighC7H8O108.14-2.0846
1000339-32-1nonenonenoneC11H14NF179.2370.6275
100004-78-2nonenonenoneC16H11NO2249.268-1.5746
1000-44-8highhighlowC7H7Cl126.586-8.5908
100-54-9nonenonenoneC6H4N2104.112-6.0498
1000296-71-8nonenonehighC19H27NO8S3493.62-2.9952
100-23-2nonehighnoneC8H10N2O2166.179-5.0759
1000018-07-4nonenonenoneC14H13N3O239.2771.9531
1000-05-1nonenonehighC8H26O3Si4282.635-83.299
1000339-45-6nonenonehighC8H14O2F2180.193-28.199
100-96-9highnonenoneC7H10N2O138.169-1.7412
100-86-7nonenonenoneC10H14O150.22-2.4187
10002-37-6nonenonenoneC9H16N2O168.239-3.8085
100010-21-7nonenonenoneC14H21NO219.327-4.2999
1000-83-5lowhighhighC2H6N2OS106.149-2.264
100003-85-8highhighnoneC13H8N2OCl2S311.1921.0858
100016-73-7highhighhighC6H5OCl.C10H16O.CH2O152.236-3.7075
1000339-25-2nonenonenoneC14H8N2OBrF319.133-1.9975
100004-93-1nonehighnoneC16H11NO2249.268-1.5746
100007-62-3nonenonehighC8H13NO139.197-8.1398
100-53-8nonehighhighC7H8S124.207-6.3177
1000018-40-5lowhighnoneC11H16N2O2S240.3261.4856
10001-08-8nonenonehighC11H22N2O198.309-3.1037
1000017-97-9nonenonenoneC10H11N3O2205.216-1.3937
100002-29-7nonenonenoneC12H18N2O3238.2862.8956
100009-88-9nonenonenoneC18H45N7359.604-4.1108
1000-87-9nonenonenoneC7H1296.1723-2.6557
100-12-9nonenonenoneC8H9NO2151.164-7.7443
100-10-7nonehighhighC9H11NO149.192-1.8715
1000339-51-4nonenonenoneC7H4NO4F185.11-8.2861
1000339-24-1nonenonenoneC7H4NOF137.113-7.3916
100013-07-8nonenonenoneC18H32B.Li259.263-11.013
1000025-59-1nonenonenoneC14H11O3Cl262.691-1.449
1000018-71-2nonenonehighC14H19N3O4293.322-2.5213
1000-16-4nonenonenoneC13H30NO3P279.359-34.244
1000339-54-7nonenonenoneC9H7O2F3204.147-11.176
100028-43-1nonenonenoneBr.C21H35N2315.523-2.5218
100-34-5nonenonenoneCl.C6H5N2105.12-4.365
1000296-70-7nonenonenoneC19H27NO7S3477.6213.1322
100007-40-7nonenonenoneC31H42N4O7582.695-0.42167
100-63-0highhighnoneC6H8N2108.144-4.3224
1000166-63-1nonehighnoneC20H23N8O2Br487.361-0.90793