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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
1000-58-4highhighhighC4H8Cl4Si226.006-54.611
1000018-07-4nonenonenoneC14H13N3O239.2771.9531
100-50-5nonenonehighC7H10O110.155-9.6048
017257-81-7nonenonenoneC6H10O2114.1430.9106
1000-40-4highnonelowC10H24S2Sn327.143-7.0269
100011-01-6nonenonenoneC9H18O2158.24-2.3462
100-96-9highnonenoneC7H10N2O138.169-1.7412
100005-68-3nonenonenoneC13H12O4232.234-4.9451
1000068-65-4nonenonenoneC13H15NO4BF279.074-46.077
100020-95-9highnonelowC12H17OCl212.719-11.962
100-75-4highhighhighC5H10N2O114.147-0.86877
1000018-21-2nonenonenoneC17H25N3O6S399.467-41.344
100033-12-3nonenonenoneC11H10N3O2Br296.123-13.354
1000339-34-3nonenonenoneC11H12N3OBr282.14-5.9074
1000-70-0nonelowhighC7H18N2Si2186.406-43.673
100001-06-7nonenonenoneI.C20H28NO298.448-2.3411
10000-42-7highhighlowC20H18N4O3362.388-5.7793
100-21-0highnonehighC8H6O4166.132-1.8442
100004-78-2nonenonenoneC16H11NO2249.268-1.5746
100007-62-3nonenonehighC8H13NO139.197-8.1398
100-10-7nonehighhighC9H11NO149.192-1.8715
100009-92-5nonenonenoneC20H23NO4341.4064.6216
1000-00-6nonenonehighC10H26OSi2218.487-62.76
1000018-26-7nonenonenoneC16H23NO3277.363-15.052
10001-82-8nonenonenoneC24H26N4O5S482.5599.4242
1000068-24-5nonenonelowC13H15NO4BCl295.529-44.638
10000-51-8nonenonenoneC14H15NO3245.2770.10503
100011-00-5nonenonenoneC15H24O2236.354-18.044
100-89-0nonenonelowC18H36O6B2370.1-16.157
100-54-9nonenonenoneC6H4N2104.112-6.0498
1000-36-8nonenonenoneC11H25O3P236.29-27.011
100-71-0nonenonenoneC7H9N107.155-2.2725
1000018-10-9nonenonenoneC7H8N2OBr2295.962-5.2121
100-46-9nonenonenoneC7H9N107.155-2.0712
1000-78-8highlownoneC11H24N2184.326-10.254
1000018-59-6nonenonelowC10H15O2BrS279.197-14.078
100009-01-6nonenonenoneC15H13N3O3283.286-2.3895
100-27-6lownonenoneC8H9NO3167.163-9.2735
1000068-25-6nonenonenoneC13H15NO4BF279.074-46.077
100004-92-0nonenonenoneC16H11NO2249.268-1.5746
100010-99-9nonenonenoneC11H24O2188.31-23.185
100031-98-9nonenonehighC12H29O4F3Si4406.696-100.78
100021-46-3nonenonenoneC9H11NO2165.191-3.1955
10003-94-8nonenonenoneC9H16N2O18P4564.118-31.509
1000160-75-7nonenonelowC14H17O2BS260.164-20.35
100-16-3lowhighnoneC6H7N3O2153.141-9.8627
10003-95-9nonenonenoneC10H18N2O17P4562.146-25.989
1000-16-4nonenonenoneC13H30NO3P279.359-34.244
100005-12-7nonenonelowC11H10NCl191.662.2675
100-01-6nonenonenoneC6H6N2O2138.126-7.2389
1000339-31-0nonenonehighC12H16NCl209.7190.65299
1000284-53-6nonenonehighC18H36O2284.482-15.583
10001-52-2highhighnoneC11H10N6O3S306.3056.7202
100010-21-7nonenonenoneC14H21NO219.327-4.2999
1000018-50-7nonenonenoneC13H16N2O4264.28-7.3568
1000018-71-2nonenonehighC14H19N3O4293.322-2.5213
1000017-92-4nonenonenoneC6H4NBr2Cl285.366-3.6
100-73-2highnonenoneC6H8O2112.128-6.3422
100-28-7highlowlowC7H4N2O3164.12-21.552
100018-96-0highhighnoneC20H39O2I438.428-31.232