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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
1000-82-4lowhighhighC2H6N2O290.08160.41759
100005-01-4nonenonehighC8H21BrSSi2285.397-52.815
1000018-51-8nonenonenoneC10H10N2O2S2254.3331.3137
100007-67-8highnonelowC5H7OClF2156.559-12.702
100020-94-8highnonelowC12H17OCl212.719-11.962
100019-64-5nonenonenoneC9H10N2O7FP308.157-34.083
100-68-5nonenonenoneC7H8S124.207-1.735
1000017-98-0nonenonenoneC8H4N2O2BrCl275.489-2.5326
1000160-96-2nonenonenoneC24H28N2O3.C2H4O2392.4971.9926
100-64-1highhighnoneC6H11NO113.159-6.4182
1000-68-6nonenonenoneC3H9NO3S2171.24-3.0843
1000339-45-6nonenonehighC8H14O2F2180.193-28.199
100009-92-5nonenonenoneC20H23NO4341.4064.6216
100-15-2nonehighnoneC7H8N2O2152.153-5.7806
100-81-2nonenonenoneC8H11N121.182-2.1005
100-51-6highhighhighC7H8O108.14-2.2456
1000018-48-3nonenonenoneC12H15NO4S269.321.5148
100-92-5nonenonenoneC11H17N163.2631.1672
1000018-21-2nonenonenoneC17H25N3O6S399.467-41.344
1000198-80-0nonenonenoneC11H14NF179.237-0.04876
10-13-2009nonenonenoneC15H14O5274.271-1.4702
1000-91-5nonenonehighC5H14OSi118.251-35.679
10002-30-9nonenonenoneC12H9NOS215.2750.083087
100004-95-3nonenonenoneC13H11NO3229.234-1.3547
100010-02-4nonenonenoneC14H23NO221.343-6.1109
100008-89-7nonenonenoneC11H10N4O3246.225-1.8465
1000-28-8nonenonenoneC6H3OF11300.067-44.343
10003-94-8nonenonenoneC9H16N2O18P4564.118-31.509
100010-21-7nonenonenoneC14H21NO219.327-4.2999
1000018-52-9nonenonenoneC11H12N2O2S2268.361.3179
100-62-9lownonenoneC7H7N105.14-1.1924
1000017-93-5nonenonenoneC8H5N2O2Cl196.5932.9136
1000018-26-7nonenonenoneC16H23NO3277.363-15.052
1000339-34-3nonenonenoneC11H12N3OBr282.14-5.9074
100031-88-7nonenonehighC10H30O3Si4310.689-53.619
100-85-6nonenonenoneHO.C10H16N150.244-2.6575
100031-92-3nonenonehighC10H30OSi4278.691-53.619
100009-01-6nonenonenoneC15H13N3O3283.286-2.3895
1000339-23-0nonenonenoneC6H5N2O2Br217.022-3.3311
100004-94-2nonenonenoneC13H11NO2213.235-1.5864
1000-46-0nonenonenoneC7H18Ge174.83-4.6976
100-56-1highlowlowC6H5ClHg313.149-2.3575
100-09-4nonenonenoneC8H8O3152.149-1.597
1000-63-1nonenonehighC8H18O130.23-19.78
100-74-3highnonehighC6H13NO115.1753.7593
100-79-8nonelownoneC6H12O3132.158-9.8672
1000-90-4nonenonenoneZn.C4H7OS2.C4H7OS2135.231-2.7683
100-01-6nonenonenoneC6H6N2O2138.126-7.2389
100002-29-7nonenonenoneC12H18N2O3238.2862.8956
1000058-38-7nonenonenoneC11H12N2O2204.228-4.6529
1000018-70-1nonenonenoneC15H18N2O6322.316-6.5762
1000018-59-6nonenonelowC10H15O2BrS279.197-14.078
100004-93-1nonehighnoneC16H11NO2249.268-1.5746
1000018-22-3nonenonenoneC16H22N3O4Br400.272-33.051
100011-01-6nonenonenoneC9H18O2158.24-2.3462
100-00-5nonenonenoneC6H4NO2Cl157.556-7.4592
100-40-3nonenonehighC8H12108.183-9.1684
100016-58-8nonehighnoneC19H19NO5341.3621.8385
100009-99-2lowhighnoneC21H25NO4355.4332.9337
1000018-24-5nonenonenoneC12H18N4O3266.3-0.33651