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1000018 71 2 | Cheminformatics

Chemical : Ethyl 4-(4-methylpiperazin-1-yl)-3-nitrobenzoate

Casrn : 1000018-71-2

MolName : Ethyl 4-(4-methylpiperazin-1-yl)-3-nitrobenzoate

MolecularFormula : C14H19N3O4

Smiles : CCOC(c(cc1)cc([N+]([O-])=O)c1N1CCN(C)CC1)=O

InChI : InChI=1S/C14H19N3O4/c1-3-21-14(18)11-4-5-12(13(10-11)17(19)20)16-8-6-15(2)7-9-16/h4-5,10H,3,6-9H2,1-2H3

InChIK : SHIZECNQEQRLRD-UHFFFAOYSA-N

CanonicalSyTyLFy : b816178115f98880

TotalMolweight : 293.322

Molweight : 293.322

MonoisotopicMass : 293.137557

CLogP : -0.0908

CLogS : -2.122

H Acceptors : 7

TotalSurfaceArea : 225.1

Relative PSA : 0.26904

PolarSurfaceArea : 78.6

Druglikeness : -2.5213

Mutagenic : none

Tumorigenic : none

Reproductive Effective : none

Irritant : high

Nasty Functions : aromatic nitro

Shape Index : 0.61905

Molecula Flexibility : 0.46562

Molecular Complexity : 0.77625

Fragments : 1

Non HAtoms : 21

NonCHAtoms : 7

Electronegative Atoms : 7

Rotatable Bond : 5

Rings Closures : 2

Small Rings : 2

Aromatic Rings : 1

Aromatic Atoms : 6

Sp3Atoms : 11

Symmetricatoms : 2

Amines : 2

AlkylAmines : 1

Aromatic Amines : 1

BasicNitrogens : 1

AcidicOxygens : 1

StereoCon :

CAS Number Mutagenic Tumorigenic Irritant Molecule Formula Mol Weight Druglikeness
1000068-25-6nonenonenoneC13H15NO4BF279.074-46.077
100004-94-2nonenonenoneC13H11NO2213.235-1.5864
100016-58-8nonehighnoneC19H19NO5341.3621.8385
100-81-2nonenonenoneC8H11N121.182-2.1005
100-59-4nonenonenoneCl.C6H5Mg101.411-2.3575
100-94-7nonenonenoneCl.C16H20N226.342-1.9788
1000339-29-6nonenonenoneC14H15N2OBr307.19-5.8756
100020-83-5nonenonelowC7H11O3B153.972-20.814
1000-69-7highnonelowC7H18SSn252.996-9.6969
100005-44-5highnonelowC7H5O2ClS188.634-11.771
100-64-1highhighnoneC6H11NO113.159-6.4182
100-52-7highhighhighC7H6O106.124-4.225
10003-95-9nonenonenoneC10H18N2O17P4562.146-25.989
1000171-05-0nonenonenoneC27H37O3P440.562-24.592
100021-82-7nonenonenoneH3O4P.C18H38N2O298.513-22.282
1000-36-8nonenonenoneC11H25O3P236.29-27.011
1000269-68-0nonenonenoneC14H24N4248.3730.99367
100-73-2highnonenoneC6H8O2112.128-6.3422
10002-30-9nonenonenoneC12H9NOS215.2750.083087
100-61-8highnonenoneC7H9N107.155-0.23765
1000-43-7highhighhighC8H18Cl2Si213.223-31.848
100-41-4highhighhighC8H10106.167-2.68
100-56-1highlowlowC6H5ClHg313.149-2.3575
100009-92-5nonenonenoneC20H23NO4341.4064.6216
100-07-2highhighlowC8H7O2Cl170.595-10.49
10001-46-4nonenonenoneC9H11N3O3209.2041.9565
1000-77-7highhighnoneHCl.C6H15NO6S2261.3181.5333
100-44-7highhighnoneC7H7Cl126.586-2.365
100-86-7nonenonenoneC10H14O150.22-2.4187
100-76-5nonenonehighC7H13N111.1873.5517
100-85-6nonenonenoneHO.C10H16N150.244-2.6575
1000198-76-4nonenonenoneC11H12NF3215.217-5.8988
100-05-0nonenonenoneCl.C6H4N3O2150.117-9.1371
1000018-49-4nonenonenoneC14H19NO5S313.3732.5797
100018-96-0highhighnoneC20H39O2I438.428-31.232
100-17-4nonenonenoneC7H7NO3153.137-7.2945
10001-08-8nonenonehighC11H22N2O198.309-3.1037
100-14-1highhighlowC7H6NO2Cl171.583-7.5061
1000025-93-3nonenonenoneC20H17NO4335.358-1.6731
1000339-24-1nonenonenoneC7H4NOF137.113-7.3916
100-87-8nonenonenoneC7H8O3S172.204-10.732
100004-92-0nonenonenoneC16H11NO2249.268-1.5746
1000-63-1nonenonehighC8H18O130.23-19.78
10-18-2004nonenonenoneC6H8OS2160.261-3.1913
100-91-4nonenonehighC17H25NO3291.393.3475
1000018-52-9nonenonenoneC11H12N2O2S2268.361.3179
1000018-70-1nonenonenoneC15H18N2O6322.316-6.5762
100009-88-9nonenonenoneC18H45N7359.604-4.1108
1000-68-6nonenonenoneC3H9NO3S2171.24-3.0843
1000018-13-2nonenonenoneC11H14NO2Br272.141-5.4951
1000-82-4lowhighhighC2H6N2O290.08160.41759
100004-79-3nonenonenoneC13H11NO2213.235-1.5864
1000160-97-3nonenonenoneC24H28N2O3.C11H8O3392.4971.9926
100-75-4highhighhighC5H10N2O114.147-0.86877
100-97-0highhighhighC6H12N4140.1891.5849
100012-67-7highhighhighC12H12O5236.222-19.846
100020-95-9highnonelowC12H17OCl212.719-11.962
100021-84-9highhighhighH3O4P.C18H36O2.C2H8N2284.482-25.216
1000339-27-4nonenonenoneC14H8N3O3Br346.14-5.8142
10001-43-1nonenonenoneC15H18N6O2314.3484.1828