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22416 94 0 | Cheminformatics

Chemical : (1Z)-3-Chloro-N-hydroxy-2-oxopropanimidoyl chloride

Casrn : 22416-94-0

MolName : (1Z)-3-Chloro-N-hydroxy-2-oxopropanimidoyl chloride

MolecularFormula : C3H3NO2Cl2

Smiles : O/N=C(/C(CCl)=O)\Cl

InChI : InChI=1S/C3H3Cl2NO2/c4-1-2(7)3(5)6-8/h8H,1H2

InChIK : IAPUXXZOKAZTNA-UHFFFAOYSA-N

CanonicalSyTyLFy : 3fa93a63e0169168

TotalMolweight : 155.968

Molweight : 155.968

MonoisotopicMass : 154.954083

CLogP : 0.3349

CLogS : -1.233

H Acceptors : 3

H Donors : 1

TotalSurfaceArea : 105.17

Relative PSA : 0.35799

PolarSurfaceArea : 49.66

Druglikeness : -1.635

Mutagenic : low

Tumorigenic : high

Reproductive Effective : high

Irritant : none

Nasty Functions : acyl-halogenide type

Shape Index : 0.75

Molecula Flexibility : 0.58061

Molecular Complexity : 0.76753

Fragments : 1

Non HAtoms : 8

NonCHAtoms : 5

Electronegative Atoms : 5

Rotatable Bond : 2

Sp3Atoms : 2

StereoCon :

CAS Number Mutagenic Tumorigenic Irritant Molecule Formula Mol Weight Druglikeness
10-31-2001nonenonenoneC21H28NO6P421.428-10.542
100022-13-7nonenonenoneHCl.C20H21NO4339.392.3133
100-93-6highhighhighC19H18N2O2S338.43-12.848
100-00-5nonenonenoneC6H4NO2Cl157.556-7.4592
10001-30-6nonenonenoneC17H14O4282.294-0.8408
100-91-4nonenonehighC17H25NO3291.393.3475
100016-58-8nonehighnoneC19H19NO5341.3621.8385
100-15-2nonehighnoneC7H8N2O2152.153-5.7806
10000-20-1nonelowhighC12H32N2Si2260.572-64.51
100002-29-7nonenonenoneC12H18N2O3238.2862.8956
100-95-8nonenonenoneCl.C23H41N2O361.592-17.647
1000269-71-5nonenonehighC12H18N2O2222.287-10.925
1000339-33-2nonenonenoneC10H11NClF199.6550.76
100-33-4nonenonenoneC19H24N4O2340.426-7.2784
100-13-0nonenonelowC8H7NO2149.149-10.212
100005-44-5highnonelowC7H5O2ClS188.634-11.771
100011-01-6nonenonenoneC9H18O2158.24-2.3462
100009-88-9nonenonenoneC18H45N7359.604-4.1108
100-81-2nonenonenoneC8H11N121.182-2.1005
100012-67-7highhighhighC12H12O5236.222-19.846
100021-82-7nonenonenoneH3O4P.C18H38N2O298.513-22.282
100-56-1highlowlowC6H5ClHg313.149-2.3575
1000-57-3highnonelowC6H16SSn238.969-7.4261
100008-89-7nonenonenoneC11H10N4O3246.225-1.8465
100-70-9nonenonenoneC6H4N2104.112-6.0498
100001-06-7nonenonenoneI.C20H28NO298.448-2.3411
100-66-3highnonehighC7H8O108.14-2.0846
100-99-2nonenonelowC12H27Al198.328-22.009
1000279-69-5nonenonenoneC20H19N2O3ClS402.9015.7907
100-69-6nonenonenoneC7H7N105.14-4.4598
1000018-26-7nonenonenoneC16H23NO3277.363-15.052
100-76-5nonenonehighC7H13N111.1873.5517
100009-99-2lowhighnoneC21H25NO4355.4332.9337
100004-78-2nonenonenoneC16H11NO2249.268-1.5746
100-71-0nonenonenoneC7H9N107.155-2.2725
10003-42-6nonenonenoneC11H11NO4221.211-4.7046
1000-22-2lowhighlowC6H14O2FPS200.213-11.052
100004-92-0nonenonenoneC16H11NO2249.268-1.5746
10001-82-8nonenonenoneC24H26N4O5S482.5599.4242
10-13-2009nonenonenoneC15H14O5274.271-1.4702
10000-42-7highhighlowC20H18N4O3362.388-5.7793
100-58-3nonenonenoneBr.C6H5Mg101.411-2.3575
100-17-4nonenonenoneC7H7NO3153.137-7.2945
100023-32-3highhighnoneCH3O4S.C20H19N2O303.3840.7545
1000171-05-0nonenonenoneC27H37O3P440.562-24.592
100017-22-9highhighhighC5H8O2100.117-8.1063
1000284-35-4nonenonehighC16H24O4280.363-11.936
100-27-6lownonenoneC8H9NO3167.163-9.2735
100-44-7highhighnoneC7H7Cl126.586-2.365
1000160-96-2nonenonenoneC24H28N2O3.C2H4O2392.4971.9926
1000018-51-8nonenonenoneC10H10N2O2S2254.3331.3137
1000198-80-0nonenonenoneC11H14NF179.237-0.04876
100-74-3highnonehighC6H13NO115.1753.7593
100-02-7nonenonenoneC6H5NO3139.11-7.5665
1000068-42-7nonenonenoneC10H11NO3BrFS324.169-2.2263
1000018-48-3nonenonenoneC12H15NO4S269.321.5148
1000339-26-3nonenonenoneC14H7N2OBrCl2370.033-0.59356
100005-12-7nonenonelowC11H10NCl191.662.2675
1000166-63-1nonehighnoneC20H23N8O2Br487.361-0.90793
1000-30-2nonenonehighC9H16O140.225-7.4662