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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
10-13-2009nonenonenoneC15H14O5274.271-1.4702
100-33-4nonenonenoneC19H24N4O2340.426-7.2784
100021-05-4nonenonenoneC21H28O2312.4510.95307
100-82-3nonenonenoneC7H8NF125.146-3.4112
100-62-9lownonenoneC7H7N105.14-1.1924
100-76-5nonenonehighC7H13N111.1873.5517
100027-90-5highhighnoneC20H26N2Cl2.HCl.HCl365.3464.1664
100-75-4highhighhighC5H10N2O114.147-0.86877
100009-92-5nonenonenoneC20H23NO4341.4064.6216
100031-92-3nonenonehighC10H30OSi4278.691-53.619
100-87-8nonenonenoneC7H8O3S172.204-10.732
1000018-07-4nonenonenoneC14H13N3O239.2771.9531
100004-94-2nonenonenoneC13H11NO2213.235-1.5864
100-96-9highnonenoneC7H10N2O138.169-1.7412
100020-83-5nonenonelowC7H11O3B153.972-20.814
100-89-0nonenonelowC18H36O6B2370.1-16.157
100009-01-6nonenonenoneC15H13N3O3283.286-2.3895
100-86-7nonenonenoneC10H14O150.22-2.4187
100007-87-2nonenonenoneC16H9N2OBr325.1640.88714
100-19-6nonenonenoneC8H7NO3165.148-7.0365
100011-00-5nonenonenoneC15H24O2236.354-18.044
1000269-66-8nonenonenoneC12H20N4220.3190.5423
1000160-97-3nonenonenoneC24H28N2O3.C11H8O3392.4971.9926
100023-32-3highhighnoneCH3O4S.C20H19N2O303.3840.7545
1000068-65-4nonenonenoneC13H15NO4BF279.074-46.077
1000-30-2nonenonehighC9H16O140.225-7.4662
100-85-6nonenonenoneHO.C10H16N150.244-2.6575
100-32-3nonenonenoneC12H8N2O4S2308.338-7.3436
100-51-6highhighhighC7H8O108.14-2.2456
10001-30-6nonenonenoneC17H14O4282.294-0.8408
100003-85-8highhighnoneC13H8N2OCl2S311.1921.0858
1000017-97-9nonenonenoneC10H11N3O2205.216-1.3937
100-40-3nonenonehighC8H12108.183-9.1684
100-63-0highhighnoneC6H8N2108.144-4.3224
100019-40-7nonenonenoneC14H15NO3245.277-1.947
100-15-2nonehighnoneC7H8N2O2152.153-5.7806
100-90-3nonenonenoneC14H16N4O3S320.3724.7301
100-18-5nonenonenoneC12H18162.275-2.5088
100-29-8nonenonenoneC8H9NO3167.163-8.928
100016-58-8nonehighnoneC19H19NO5341.3621.8385
1000339-33-2nonenonenoneC10H11NClF199.6550.76
1000018-13-2nonenonenoneC11H14NO2Br272.141-5.4951
100-58-3nonenonenoneBr.C6H5Mg101.411-2.3575
1000-40-4highnonelowC10H24S2Sn327.143-7.0269
10-35-5nonenonenoneC4H6O2BrF184.992-23.473
10001-13-5nonenonehighC12H22N2O210.323.9217
1000339-25-2nonenonenoneC14H8N2OBrF319.133-1.9975
100005-79-6nonenonenoneC12H9NS199.276-2.6106
1000-82-4lowhighhighC2H6N2O290.08160.41759
1000339-34-3nonenonenoneC11H12N3OBr282.14-5.9074
100031-88-7nonenonehighC10H30O3Si4310.689-53.619
100-97-0highhighhighC6H12N4140.1891.5849
1000-87-9nonenonenoneC7H1296.1723-2.6557
1000068-26-7nonenonenoneC13H15NO4BF279.074-46.077
100004-81-7nonenonenoneC13H11NO3229.234-1.3547
1000017-93-5nonenonenoneC8H5N2O2Cl196.5932.9136
100-17-4nonenonenoneC7H7NO3153.137-7.2945
1000284-53-6nonenonehighC18H36O2284.482-15.583
1000339-26-3nonenonenoneC14H7N2OBrCl2370.033-0.59356
100004-93-1nonehighnoneC16H11NO2249.268-1.5746