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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
10001-13-5nonenonehighC12H22N2O210.323.9217
100013-07-8nonenonenoneC18H32B.Li259.263-11.013
1000017-98-0nonenonenoneC8H4N2O2BrCl275.489-2.5326
100-68-5nonenonenoneC7H8S124.207-1.735
1000018-48-3nonenonenoneC12H15NO4S269.321.5148
100012-67-7highhighhighC12H12O5236.222-19.846
100-81-2nonenonenoneC8H11N121.182-2.1005
100-39-0highhighnoneC7H7Br171.037-7.8241
100-56-1highlowlowC6H5ClHg313.149-2.3575
100-95-8nonenonenoneCl.C23H41N2O361.592-17.647
100-13-0nonenonelowC8H7NO2149.149-10.212
100-28-7highlowlowC7H4N2O3164.12-21.552
100007-62-3nonenonehighC8H13NO139.197-8.1398
1000018-51-8nonenonenoneC10H10N2O2S2254.3331.3137
100-75-4highhighhighC5H10N2O114.147-0.86877
10001-08-8nonenonehighC11H22N2O198.309-3.1037
100-47-0highnonehighC7H5N103.124-6.0498
100004-81-7nonenonenoneC13H11NO3229.234-1.3547
100-12-9nonenonenoneC8H9NO2151.164-7.7443
1000-91-5nonenonehighC5H14OSi118.251-35.679
100-27-6lownonenoneC8H9NO3167.163-9.2735
100011-00-5nonenonenoneC15H24O2236.354-18.044
100-76-5nonenonehighC7H13N111.1873.5517
100005-12-7nonenonelowC11H10NCl191.662.2675
1000-58-4highhighhighC4H8Cl4Si226.006-54.611
1000-40-4highnonelowC10H24S2Sn327.143-7.0269
100020-94-8highnonelowC12H17OCl212.719-11.962
1000269-71-5nonenonehighC12H18N2O2222.287-10.925
100-22-1highhighnoneC10H16N2164.2510.40939
1000-78-8highlownoneC11H24N2184.326-10.254
100009-88-9nonenonenoneC18H45N7359.604-4.1108
1000-43-7highhighhighC8H18Cl2Si213.223-31.848
100011-01-6nonenonenoneC9H18O2158.24-2.3462
1000289-40-6nonenonenoneC7H4N2Br2S307.997-2.2608
1000339-45-6nonenonehighC8H14O2F2180.193-28.199
100-66-3highnonehighC7H8O108.14-2.0846
100-58-3nonenonenoneBr.C6H5Mg101.411-2.3575
100009-23-2nonenonehighC17H22226.362-9.7346
1000303-67-2nonenonenoneC6H8N2O124.1432.717
1000339-34-3nonenonenoneC11H12N3OBr282.14-5.9074
100-38-9nonenonehighC6H15NS133.2580.17671
1000284-35-4nonenonehighC16H24O4280.363-11.936
1000296-70-7nonenonenoneC19H27NO7S3477.6213.1322
100-53-8nonehighhighC7H8S124.207-6.3177
10-31-2001nonenonenoneC21H28NO6P421.428-10.542
100005-68-3nonenonenoneC13H12O4232.234-4.9451
1000-28-8nonenonenoneC6H3OF11300.067-44.343
1000-69-7highnonelowC7H18SSn252.996-9.6969
100004-78-2nonenonenoneC16H11NO2249.268-1.5746
100007-67-8highnonelowC5H7OClF2156.559-12.702
100-93-6highhighhighC19H18N2O2S338.43-12.848
1000152-84-0nonenonenoneC6H2NBr2F3304.891-10.75
10-13-2009nonenonenoneC15H14O5274.271-1.4702
1000-05-1nonenonehighC8H26O3Si4282.635-83.299
100009-01-6nonenonenoneC15H13N3O3283.286-2.3895
100-83-4highnonelowC7H6O2122.123-4.1407
1000018-71-2nonenonehighC14H19N3O4293.322-2.5213
100004-94-2nonenonenoneC13H11NO2213.235-1.5864
100-77-6nonenonenoneC6H4N2Cl.Cl139.565-4.1248
100009-92-5nonenonenoneC20H23NO4341.4064.6216