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1000018 70 1 | Cheminformatics

Chemical : 2-[3-(Ethoxycarbonyl)piperidin-1-yl]-5-nitrobenzoic acid

Casrn : 1000018-70-1

MolName : 2-[3-(Ethoxycarbonyl)piperidin-1-yl]-5-nitrobenzoic acid

MolecularFormula : C15H18N2O6

Smiles : CCOC(C(CCC1)CN1c(ccc([N+]([O-])=O)c1)c1C(O)=O)=O

InChI : InChI=1S/C15H18N2O6/c1-2-23-15(20)10-4-3-7-16(9-10)13-6-5-11(17(21)22)8-12(13)14(18)19/h5-6,8,10H,2-4,7,9H2,1H3,(H,18,19)/t10-/m0/s1

InChIK : NHEAJFNQCNBDTF-JTQLQIEISA-N

CanonicalSyTyLFy : 486524c932f5a0ce

TotalMolweight : 322.316

Molweight : 322.316

MonoisotopicMass : 322.116488

CLogP : 0.8833

CLogS : -3.144

H Acceptors : 8

H Donors : 1

TotalSurfaceArea : 239.14

Relative PSA : 0.3477

PolarSurfaceArea : 112.66

Druglikeness : -6.5762

Mutagenic : none

Tumorigenic : none

Reproductive Effective : none

Irritant : none

Nasty Functions : aromatic nitro

Shape Index : 0.56522

Molecula Flexibility : 0.53379

Molecular Complexity : 0.79602

Fragments : 1

Non HAtoms : 23

NonCHAtoms : 8

Electronegative Atoms : 8

StereoCenters : 1

Rotatable Bond : 6

Rings Closures : 2

Small Rings : 2

Aromatic Rings : 1

Aromatic Atoms : 6

Sp3Atoms : 11

Amines : 1

Aromatic Amines : 1

AcidicOxygens : 2

StereoCon : racemate

CAS Number Mutagenic Tumorigenic Irritant Molecule Formula Mol Weight Druglikeness
1000269-68-0nonenonenoneC14H24N4248.3730.99367
100016-73-7highhighhighC6H5OCl.C10H16O.CH2O152.236-3.7075
1000152-84-0nonenonenoneC6H2NBr2F3304.891-10.75
100009-23-2nonenonehighC17H22226.362-9.7346
10002-06-9nonenonenoneC10H8N3ClS237.7142.0874
1000-50-6nonenonehighC6H15ClSi150.724-84.768
1000025-93-3nonenonenoneC20H17NO4335.358-1.6731
1000-86-8nonenonenoneC7H1296.1723-10.397
100003-81-4highhighnoneC8H7N2OClS214.6761.4208
1000160-97-3nonenonenoneC24H28N2O3.C11H8O3392.4971.9926
1000018-44-9nonenonenoneC13H16N2O5280.279-2.3885
100027-33-6nonenonenoneI.C21H27N2O323.4583.6949
100005-01-4nonenonehighC8H21BrSSi2285.397-52.815
10002-37-6nonenonenoneC9H16N2O168.239-3.8085
100007-87-2nonenonenoneC16H9N2OBr325.1640.88714
100003-85-8highhighnoneC13H8N2OCl2S311.1921.0858
1000-77-7highhighnoneHCl.C6H15NO6S2261.3181.5333
100-87-8nonenonenoneC7H8O3S172.204-10.732
100007-67-8highnonelowC5H7OClF2156.559-12.702
10000-42-7highhighlowC20H18N4O3362.388-5.7793
100021-47-4nonenonenoneC13H17N5O6339.307-2.7249
1000018-56-3nonenonenoneC7H4N3O2Br242.032-0.39052
10003-67-5nonenonenoneC33H62O6554.849-22.973
100-51-6highhighhighC7H8O108.14-2.2456
1000017-94-6nonenonenoneC8H5N2O2Cl196.5932.9136
100008-36-4nonenonenoneC17H22O2258.36-5.6379
1000303-67-2nonenonenoneC6H8N2O124.1432.717
1000018-23-4nonenonenoneC12H17N3O3251.2852.8124
10003-73-3nonenonenoneHCl.C7H10N2122.17-2.0712
1000-43-7highhighhighC8H18Cl2Si213.223-31.848
1000339-54-7nonenonenoneC9H7O2F3204.147-11.176
100-90-3nonenonenoneC14H16N4O3S320.3724.7301
10000-20-1nonelowhighC12H32N2Si2260.572-64.51
1000339-27-4nonenonenoneC14H8N3O3Br346.14-5.8142
100-71-0nonenonenoneC7H9N107.155-2.2725
1000-41-5nonenonelowC10H18O154.252-9.05
1000-44-8highhighlowC7H7Cl126.586-8.5908
100-62-9lownonenoneC7H7N105.14-1.1924
1000339-22-9nonenonenoneC8H5NO4F2217.127-8.0943
100-23-2nonehighnoneC8H10N2O2166.179-5.0759
100031-88-7nonenonehighC10H30O3Si4310.689-53.619
100-45-8nonenonehighC7H9N107.155-10.018
100004-81-7nonenonenoneC13H11NO3229.234-1.3547
100-69-6nonenonenoneC7H7N105.14-4.4598
100-13-0nonenonelowC8H7NO2149.149-10.212
100-46-9nonenonenoneC7H9N107.155-2.0712
1000-87-9nonenonenoneC7H1296.1723-2.6557
1000-40-4highnonelowC10H24S2Sn327.143-7.0269
1000198-80-0nonenonenoneC11H14NF179.237-0.04876
10003-42-6nonenonenoneC11H11NO4221.211-4.7046
100004-94-2nonenonenoneC13H11NO2213.235-1.5864
1000018-52-9nonenonenoneC11H12N2O2S2268.361.3179
100-96-9highnonenoneC7H10N2O138.169-1.7412
100022-13-7nonenonenoneHCl.C20H21NO4339.392.3133
1000017-97-9nonenonenoneC10H11N3O2205.216-1.3937
100-59-4nonenonenoneCl.C6H5Mg101.411-2.3575
1000339-29-6nonenonenoneC14H15N2OBr307.19-5.8756
1000068-25-6nonenonenoneC13H15NO4BF279.074-46.077
100004-54-4nonehighnoneC4H8Te183.708-3.9699
1000339-31-0nonenonehighC12H16NCl209.7190.65299