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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
100007-54-3nonenonenoneC28H30O13574.533-1.9839
1000068-26-7nonenonenoneC13H15NO4BF279.074-46.077
1000-40-4highnonelowC10H24S2Sn327.143-7.0269
1000335-27-2nonenonenoneC10H15N4OCl242.7090.81574
100005-44-5highnonelowC7H5O2ClS188.634-11.771
1000018-59-6nonenonelowC10H15O2BrS279.197-14.078
1000339-34-3nonenonenoneC11H12N3OBr282.14-5.9074
1000018-49-4nonenonenoneC14H19NO5S313.3732.5797
100-02-7nonenonenoneC6H5NO3139.11-7.5665
1000-50-6nonenonehighC6H15ClSi150.724-84.768
1000010-11-6nonenonenoneC28H44N2O2440.669-21.689
1000018-23-4nonenonenoneC12H17N3O3251.2852.8124
100-39-0highhighnoneC7H7Br171.037-7.8241
1000-58-4highhighhighC4H8Cl4Si226.006-54.611
100-23-2nonehighnoneC8H10N2O2166.179-5.0759
100-20-9highnonelowC8H4O2Cl2203.024-10.706
100012-67-7highhighhighC12H12O5236.222-19.846
1000017-92-4nonenonenoneC6H4NBr2Cl285.366-3.6
100021-46-3nonenonenoneC9H11NO2165.191-3.1955
1000-43-7highhighhighC8H18Cl2Si213.223-31.848
1000296-70-7nonenonenoneC19H27NO7S3477.6213.1322
100-50-5nonenonehighC7H10O110.155-9.6048
100033-59-8nonenonenoneC8H16N2140.2290.9406
1000-36-8nonenonenoneC11H25O3P236.29-27.011
1000160-75-7nonenonelowC14H17O2BS260.164-20.35
10003-67-5nonenonenoneC33H62O6554.849-22.973
10002-30-9nonenonenoneC12H9NOS215.2750.083087
1000017-97-9nonenonenoneC10H11N3O2205.216-1.3937
1000269-67-9nonenonenoneC13H22N4234.3460.99367
100-83-4highnonelowC7H6O2122.123-4.1407
1000339-52-5nonenonenoneC7H3N2O2F166.111-12.761
1000339-23-0nonenonenoneC6H5N2O2Br217.022-3.3311
100-93-6highhighhighC19H18N2O2S338.43-12.848
100005-79-6nonenonenoneC12H9NS199.276-2.6106
10002-97-8nonenonenoneC18H30O2278.4340.24997
100021-82-7nonenonenoneH3O4P.C18H38N2O298.513-22.282
100-21-0highnonehighC8H6O4166.132-1.8442
1000-46-0nonenonenoneC7H18Ge174.83-4.6976
1000017-93-5nonenonenoneC8H5N2O2Cl196.5932.9136
1000120-98-8highnonehighC230H305N67O122P19S197158.06-20.81
1000339-54-7nonenonenoneC9H7O2F3204.147-11.176
100020-95-9highnonelowC12H17OCl212.719-11.962
100-29-8nonenonenoneC8H9NO3167.163-8.928
100018-96-0highhighnoneC20H39O2I438.428-31.232
100-58-3nonenonenoneBr.C6H5Mg101.411-2.3575
100-53-8nonehighhighC7H8S124.207-6.3177
100008-90-0nonenonenoneC12H11N3O3245.237-1.9187
1000279-69-5nonenonenoneC20H19N2O3ClS402.9015.7907
100-69-6nonenonenoneC7H7N105.14-4.4598
1000018-21-2nonenonenoneC17H25N3O6S399.467-41.344
1000-68-6nonenonenoneC3H9NO3S2171.24-3.0843
100019-40-7nonenonenoneC14H15NO3245.277-1.947
100-17-4nonenonenoneC7H7NO3153.137-7.2945
100-89-0nonenonelowC18H36O6B2370.1-16.157
100023-32-3highhighnoneCH3O4S.C20H19N2O303.3840.7545
017257-81-7nonenonenoneC6H10O2114.1430.9106
100-82-3nonenonenoneC7H8NF125.146-3.4112
1000-90-4nonenonenoneZn.C4H7OS2.C4H7OS2135.231-2.7683
1000171-05-0nonenonenoneC27H37O3P440.562-24.592
1000018-26-7nonenonenoneC16H23NO3277.363-15.052