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1000 84 6 | Cheminformatics

Chemical : Ethanimidic acid, ethyl ester

Casrn : 1000-84-6

MolName : Ethanimidic acid, ethyl ester

MolecularFormula : C4H9NO

Smiles : CCOC(C)=N

InChI : InChI=1S/C4H9NO/c1-3-6-4(2)5/h5H,3H2,1-2H3

InChIK : JMIAPORGEDIDLT-UHFFFAOYSA-N

CanonicalSyTyLFy : 6eae3d9057e5bef4

TotalMolweight : 87.1215

Molweight : 87.1215

MonoisotopicMass : 87.068414

CLogP : 0.1361

CLogS : -0.067

H Acceptors : 2

H Donors : 1

TotalSurfaceArea : 82.09

Relative PSA : 0.31185

PolarSurfaceArea : 33.08

Druglikeness : -6.3779

Mutagenic : none

Tumorigenic : none

Reproductive Effective : none

Irritant : high

Nasty Functions :

Shape Index : 0.83333

Molecula Flexibility : 0.28013

Molecular Complexity : 0.80472

Fragments : 1

Non HAtoms : 6

NonCHAtoms : 2

Electronegative Atoms : 2

Rotatable Bond : 2

Sp3Atoms : 4

StereoCon :

CAS Number Mutagenic Tumorigenic Irritant Molecule Formula Mol Weight Druglikeness
10001-82-8nonenonenoneC24H26N4O5S482.5599.4242
100005-68-3nonenonenoneC13H12O4232.234-4.9451
1000068-23-4nonelownoneC14H18NO5B291.11-44.603
100010-21-7nonenonenoneC14H21NO219.327-4.2999
1000018-48-3nonenonenoneC12H15NO4S269.321.5148
100032-79-9nonehighnoneC6H6N3O2Br.HCl232.037-11.653
100-86-7nonenonenoneC10H14O150.22-2.4187
1000279-69-5nonenonenoneC20H19N2O3ClS402.9015.7907
1000018-24-5nonenonenoneC12H18N4O3266.3-0.33651
100020-95-9highnonelowC12H17OCl212.719-11.962
1000269-66-8nonenonenoneC12H20N4220.3190.5423
1000269-67-9nonenonenoneC13H22N4234.3460.99367
10002-30-9nonenonenoneC12H9NOS215.2750.083087
100-85-6nonenonenoneHO.C10H16N150.244-2.6575
100-07-2highhighlowC8H7O2Cl170.595-10.49
1000166-63-1nonehighnoneC20H23N8O2Br487.361-0.90793
1000269-65-7nonenonenoneC12H19N3205.3040.25629
100-77-6nonenonenoneC6H4N2Cl.Cl139.565-4.1248
10001-46-4nonenonenoneC9H11N3O3209.2041.9565
100-11-8lowhighnoneC7H6NO2Br216.034-13.162
1000018-07-4nonenonenoneC14H13N3O239.2771.9531
1000-30-2nonenonehighC9H16O140.225-7.4662
1000152-84-0nonenonenoneC6H2NBr2F3304.891-10.75
1000339-33-2nonenonenoneC10H11NClF199.6550.76
100031-98-9nonenonehighC12H29O4F3Si4406.696-100.78
10001-30-6nonenonenoneC17H14O4282.294-0.8408
100-38-9nonenonehighC6H15NS133.2580.17671
1000-86-8nonenonenoneC7H1296.1723-10.397
1000339-27-4nonenonenoneC14H8N3O3Br346.14-5.8142
100004-93-1nonehighnoneC16H11NO2249.268-1.5746
10-18-2004nonenonenoneC6H8OS2160.261-3.1913
1000269-51-1nonenonenoneC13H12NO4B257.052-12.285
100-05-0nonenonenoneCl.C6H4N3O2150.117-9.1371
1000269-68-0nonenonenoneC14H24N4248.3730.99367
100031-92-3nonenonehighC10H30OSi4278.691-53.619
100020-83-5nonenonelowC7H11O3B153.972-20.814
100010-99-9nonenonenoneC11H24O2188.31-23.185
100023-32-3highhighnoneCH3O4S.C20H19N2O303.3840.7545
10002-06-9nonenonenoneC10H8N3ClS237.7142.0874
100-76-5nonenonehighC7H13N111.1873.5517
1000339-32-1nonenonenoneC11H14NF179.2370.6275
100012-67-7highhighhighC12H12O5236.222-19.846
100-99-2nonenonelowC12H27Al198.328-22.009
1000120-98-8highnonehighC230H305N67O122P19S197158.06-20.81
1000017-93-5nonenonenoneC8H5N2O2Cl196.5932.9136
100003-85-8highhighnoneC13H8N2OCl2S311.1921.0858
1000018-50-7nonenonenoneC13H16N2O4264.28-7.3568
100-69-6nonenonenoneC7H7N105.14-4.4598
100-47-0highnonehighC7H5N103.124-6.0498
10003-95-9nonenonenoneC10H18N2O17P4562.146-25.989
100027-27-8nonenonenoneCH3I.C20H24N2292.4253.4994
100-25-4nonenonenoneC6H4N2O4168.108-7.74
100019-64-5nonenonenoneC9H10N2O7FP308.157-34.083
100-53-8nonehighhighC7H8S124.207-6.3177
1000-67-5nonenonehighC4H9O4S.Na153.177-10.412
1000339-51-4nonenonenoneC7H4NO4F185.11-8.2861
017257-81-7nonenonenoneC6H10O2114.1430.9106
100007-40-7nonenonenoneC31H42N4O7582.695-0.42167
1000-87-9nonenonenoneC7H1296.1723-2.6557
1000068-42-7nonenonenoneC10H11NO3BrFS324.169-2.2263