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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
100010-00-2nonenonenoneC20H23NO5357.405-3.7157
100-40-3nonenonehighC8H12108.183-9.1684
1000-44-8highhighlowC7H7Cl126.586-8.5908
100-21-0highnonehighC8H6O4166.132-1.8442
10003-69-7nonenonenoneC10H14O8S4390.4770.2775
100003-85-8highhighnoneC13H8N2OCl2S311.1921.0858
1000-67-5nonenonehighC4H9O4S.Na153.177-10.412
100-57-2highlowlowC6H6OHg294.703-2.3891
100031-76-3nonenonenoneC30H44NO8P577.652-46.719
1000018-07-4nonenonenoneC14H13N3O239.2771.9531
1000-28-8nonenonenoneC6H3OF11300.067-44.343
100033-28-1lownonehighC6H9N7179.186-2.3035
100005-68-3nonenonenoneC13H12O4232.234-4.9451
1000025-92-2nonenonenoneC20H16N2O2316.359-6.3825
100-55-0nonenonenoneC6H7NO109.128-1.9045
1000010-11-6nonenonenoneC28H44N2O2440.669-21.689
100013-07-8nonenonenoneC18H32B.Li259.263-11.013
100-99-2nonenonelowC12H27Al198.328-22.009
100-47-0highnonehighC7H5N103.124-6.0498
100-16-3lowhighnoneC6H7N3O2153.141-9.8627
100009-23-2nonenonehighC17H22226.362-9.7346
1000-70-0nonelowhighC7H18N2Si2186.406-43.673
1000068-23-4nonelownoneC14H18NO5B291.11-44.603
100008-36-4nonenonenoneC17H22O2258.36-5.6379
100-06-1nonenonenoneC9H10O2150.176-1.6836
100018-96-0highhighnoneC20H39O2I438.428-31.232
10003-73-3nonenonenoneHCl.C7H10N2122.17-2.0712
1000339-22-9nonenonenoneC8H5NO4F2217.127-8.0943
100004-95-3nonenonenoneC13H11NO3229.234-1.3547
100009-92-5nonenonenoneC20H23NO4341.4064.6216
1000269-66-8nonenonenoneC12H20N4220.3190.5423
1000269-65-7nonenonenoneC12H19N3205.3040.25629
100-97-0highhighhighC6H12N4140.1891.5849
100007-40-7nonenonenoneC31H42N4O7582.695-0.42167
100005-01-4nonenonehighC8H21BrSSi2285.397-52.815
100-15-2nonehighnoneC7H8N2O2152.153-5.7806
100-33-4nonenonenoneC19H24N4O2340.426-7.2784
1000018-50-7nonenonenoneC13H16N2O4264.28-7.3568
1000018-71-2nonenonehighC14H19N3O4293.322-2.5213
1000018-59-6nonenonelowC10H15O2BrS279.197-14.078
100-89-0nonenonelowC18H36O6B2370.1-16.157
1000120-98-8highnonehighC230H305N67O122P19S197158.06-20.81
1000339-30-9nonenonenoneC8H10N3Cl183.6412.1
100009-99-2lowhighnoneC21H25NO4355.4332.9337
1000-83-5lowhighhighC2H6N2OS106.149-2.264
1000269-51-1nonenonenoneC13H12NO4B257.052-12.285
1000-22-2lowhighlowC6H14O2FPS200.213-11.052
1000-36-8nonenonenoneC11H25O3P236.29-27.011
100016-58-8nonehighnoneC19H19NO5341.3621.8385
100021-46-3nonenonenoneC9H11NO2165.191-3.1955
10-00-4nonenonenoneC28H34O8498.57-4.8409
100-96-9highnonenoneC7H10N2O138.169-1.7412
100004-81-7nonenonenoneC13H11NO3229.234-1.3547
100-63-0highhighnoneC6H8N2108.144-4.3224
100-20-9highnonelowC8H4O2Cl2203.024-10.706
1000068-26-7nonenonenoneC13H15NO4BF279.074-46.077
100-14-1highhighlowC7H6NO2Cl171.583-7.5061
100021-05-4nonenonenoneC21H28O2312.4510.95307
100005-44-5highnonelowC7H5O2ClS188.634-11.771
1000269-67-9nonenonenoneC13H22N4234.3460.99367