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1000018 40 5 | Cheminformatics

Chemical : 4-(Methanesulfonyl)-3-(pyrrolidin-1-yl)aniline

Casrn : 1000018-40-5

MolName : 4-(Methanesulfonyl)-3-(pyrrolidin-1-yl)aniline

MolecularFormula : C11H16N2O2S

Smiles : CS(c(ccc(N)c1)c1N1CCCC1)(=O)=O

InChI : InChI=1S/C11H16N2O2S/c1-16(14,15)11-5-4-9(12)8-10(11)13-6-2-3-7-13/h4-5,8H,2-3,6-7,12H2,1H3

InChIK : AMMYEUZBQIIWPL-UHFFFAOYSA-N

CanonicalSyTyLFy : 2a00d7585e5a4d19

TotalMolweight : 240.326

Molweight : 240.326

MonoisotopicMass : 240.093248

CLogP : 0.4753

CLogS : -2.831

H Acceptors : 4

H Donors : 1

TotalSurfaceArea : 174.46

Relative PSA : 0.2717

PolarSurfaceArea : 71.78

Druglikeness : 1.4856

Mutagenic : low

Tumorigenic : high

Reproductive Effective : none

Irritant : none

Nasty Functions :

Shape Index : 0.4375

Molecula Flexibility : 0.39684

Molecular Complexity : 0.74106

Fragments : 1

Non HAtoms : 16

NonCHAtoms : 5

Electronegative Atoms : 5

Rotatable Bond : 2

Rings Closures : 2

Small Rings : 2

Aromatic Rings : 1

Aromatic Atoms : 6

Sp3Atoms : 7

Symmetricatoms : 3

Amines : 2

Aromatic Amines : 2

StereoCon :

CAS Number Mutagenic Tumorigenic Irritant Molecule Formula Mol Weight Druglikeness
100027-27-8nonenonenoneCH3I.C20H24N2292.4253.4994
100004-94-2nonenonenoneC13H11NO2213.235-1.5864
100-59-4nonenonenoneCl.C6H5Mg101.411-2.3575
100003-81-4highhighnoneC8H7N2OClS214.6761.4208
100-04-9nonehighnoneCl.C8H10N3148.188-2.0275
100-28-7highlowlowC7H4N2O3164.12-21.552
100-11-8lowhighnoneC7H6NO2Br216.034-13.162
1000018-71-2nonenonehighC14H19N3O4293.322-2.5213
1000-77-7highhighnoneHCl.C6H15NO6S2261.3181.5333
1000339-29-6nonenonenoneC14H15N2OBr307.19-5.8756
1000018-49-4nonenonenoneC14H19NO5S313.3732.5797
1000279-69-5nonenonenoneC20H19N2O3ClS402.9015.7907
100011-01-6nonenonenoneC9H18O2158.24-2.3462
1000269-66-8nonenonenoneC12H20N4220.3190.5423
100004-81-7nonenonenoneC13H11NO3229.234-1.3547
1000-23-3highhighlowC4H6O4Cl2Sn307.704-8.6766
1000-22-2lowhighlowC6H14O2FPS200.213-11.052
1000-50-6nonenonehighC6H15ClSi150.724-84.768
1000068-23-4nonelownoneC14H18NO5B291.11-44.603
100004-95-3nonenonenoneC13H11NO3229.234-1.3547
100019-64-5nonenonenoneC9H10N2O7FP308.157-34.083
100-20-9highnonelowC8H4O2Cl2203.024-10.706
1000018-25-6nonenonenoneC13H24N2O6S336.408-32.405
1000018-58-5nonenonenoneC6H4NBr2Cl285.366-3.6
1000304-40-4nonenonenoneC11H17NO179.2622.2651
1000339-34-3nonenonenoneC11H12N3OBr282.14-5.9074
1000-28-8nonenonenoneC6H3OF11300.067-44.343
1000-86-8nonenonenoneC7H1296.1723-10.397
100-09-4nonenonenoneC8H8O3152.149-1.597
1000339-54-7nonenonenoneC9H7O2F3204.147-11.176
1000-63-1nonenonehighC8H18O130.23-19.78
1000068-25-6nonenonenoneC13H15NO4BF279.074-46.077
100020-94-8highnonelowC12H17OCl212.719-11.962
100009-23-2nonenonehighC17H22226.362-9.7346
1000-84-6nonenonehighC4H9NO87.1215-6.3779
100-89-0nonenonelowC18H36O6B2370.1-16.157
100008-89-7nonenonenoneC11H10N4O3246.225-1.8465
017257-81-7nonenonenoneC6H10O2114.1430.9106
1000-00-6nonenonehighC10H26OSi2218.487-62.76
10-00-4nonenonenoneC28H34O8498.57-4.8409
1000-91-5nonenonehighC5H14OSi118.251-35.679
10001-08-8nonenonehighC11H22N2O198.309-3.1037
10-18-2004nonenonenoneC6H8OS2160.261-3.1913
100-16-3lowhighnoneC6H7N3O2153.141-9.8627
100007-54-3nonenonenoneC28H30O13574.533-1.9839
1000025-92-2nonenonenoneC20H16N2O2316.359-6.3825
100005-44-5highnonelowC7H5O2ClS188.634-11.771
1000-87-9nonenonenoneC7H1296.1723-2.6557
10000-20-1nonelowhighC12H32N2Si2260.572-64.51
100020-95-9highnonelowC12H17OCl212.719-11.962
100-83-4highnonelowC7H6O2122.123-4.1407
1000269-71-5nonenonehighC12H18N2O2222.287-10.925
1000160-96-2nonenonenoneC24H28N2O3.C2H4O2392.4971.9926
100033-28-1lownonehighC6H9N7179.186-2.3035
1000339-13-8lownonelowC7H10NO4ClS239.678-21.883
100-70-9nonenonenoneC6H4N2104.112-6.0498
1000339-22-9nonenonenoneC8H5NO4F2217.127-8.0943
100-48-1nonenonenoneC6H4N2104.112-6.0498
100022-13-7nonenonenoneHCl.C20H21NO4339.392.3133
1000017-97-9nonenonenoneC10H11N3O2205.216-1.3937