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1000018 48 3 | Cheminformatics

Chemical : 4-(Methanesulfonyl)-3-(pyrrolidin-1-yl)benzoic acid

Casrn : 1000018-48-3

MolName : 4-(Methanesulfonyl)-3-(pyrrolidin-1-yl)benzoic acid

MolecularFormula : C12H15NO4S

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

InChI : InChI=1S/C12H15NO4S/c1-18(16,17)11-5-4-9(12(14)15)8-10(11)13-6-2-3-7-13/h4-5,8H,2-3,6-7H2,1H3,(H,14,15)

InChIK : SPQRLYMDRXWCPI-UHFFFAOYSA-N

CanonicalSyTyLFy : f5e411ab8ff77399

TotalMolweight : 269.32

Molweight : 269.32

MonoisotopicMass : 269.072179

CLogP : 0.6377

CLogS : -2.768

H Acceptors : 5

H Donors : 1

TotalSurfaceArea : 190.04

Relative PSA : 0.30662

PolarSurfaceArea : 83.06

Druglikeness : 1.5148

Mutagenic : none

Tumorigenic : none

Reproductive Effective : none

Irritant : none

Nasty Functions :

Shape Index : 0.44444

Molecula Flexibility : 0.41858

Molecular Complexity : 0.77245

Fragments : 1

Non HAtoms : 18

NonCHAtoms : 6

Electronegative Atoms : 6

Rotatable Bond : 3

Rings Closures : 2

Small Rings : 2

Aromatic Rings : 1

Aromatic Atoms : 6

Sp3Atoms : 8

Symmetricatoms : 3

Amines : 1

Aromatic Amines : 1

AcidicOxygens : 1

StereoCon :

CAS Number Mutagenic Tumorigenic Irritant Molecule Formula Mol Weight Druglikeness
100032-79-9nonehighnoneC6H6N3O2Br.HCl232.037-11.653
1000018-26-7nonenonenoneC16H23NO3277.363-15.052
100-97-0highhighhighC6H12N4140.1891.5849
1000339-26-3nonenonenoneC14H7N2OBrCl2370.033-0.59356
10-35-5nonenonenoneC4H6O2BrF184.992-23.473
100-58-3nonenonenoneBr.C6H5Mg101.411-2.3575
100016-58-8nonehighnoneC19H19NO5341.3621.8385
1000-05-1nonenonehighC8H26O3Si4282.635-83.299
100013-07-8nonenonenoneC18H32B.Li259.263-11.013
100-00-5nonenonenoneC6H4NO2Cl157.556-7.4592
100011-00-5nonenonenoneC15H24O2236.354-18.044
1000-43-7highhighhighC8H18Cl2Si213.223-31.848
1000-41-5nonenonelowC10H18O154.252-9.05
1000339-36-5nonenonenoneC16H19NO3S305.397-3.4866
100-16-3lowhighnoneC6H7N3O2153.141-9.8627
1000160-75-7nonenonelowC14H17O2BS260.164-20.35
1000018-21-2nonenonenoneC17H25N3O6S399.467-41.344
1000018-40-5lowhighnoneC11H16N2O2S240.3261.4856
100-94-7nonenonenoneCl.C16H20N226.342-1.9788
100-99-2nonenonelowC12H27Al198.328-22.009
100-89-0nonenonelowC18H36O6B2370.1-16.157
100004-79-3nonenonenoneC13H11NO2213.235-1.5864
10003-67-5nonenonenoneC33H62O6554.849-22.973
1000-44-8highhighlowC7H7Cl126.586-8.5908
1000-57-3highnonelowC6H16SSn238.969-7.4261
100-79-8nonelownoneC6H12O3132.158-9.8672
1000303-67-2nonenonenoneC6H8N2O124.1432.717
100004-93-1nonehighnoneC16H11NO2249.268-1.5746
1000339-29-6nonenonenoneC14H15N2OBr307.19-5.8756
1000058-38-7nonenonenoneC11H12N2O2204.228-4.6529
100004-78-2nonenonenoneC16H11NO2249.268-1.5746
100-39-0highhighnoneC7H7Br171.037-7.8241
1000018-10-9nonenonenoneC7H8N2OBr2295.962-5.2121
1000-70-0nonelowhighC7H18N2Si2186.406-43.673
1000-84-6nonenonehighC4H9NO87.1215-6.3779
1000269-67-9nonenonenoneC13H22N4234.3460.99367
10001-52-2highhighnoneC11H10N6O3S306.3056.7202
100-05-0nonenonenoneCl.C6H4N3O2150.117-9.1371
100-01-6nonenonenoneC6H6N2O2138.126-7.2389
10001-82-8nonenonenoneC24H26N4O5S482.5599.4242
100007-87-2nonenonenoneC16H9N2OBr325.1640.88714
100-04-9nonehighnoneCl.C8H10N3148.188-2.0275
017257-81-7nonenonenoneC6H10O2114.1430.9106
1000017-97-9nonenonenoneC10H11N3O2205.216-1.3937
100-81-2nonenonenoneC8H11N121.182-2.1005
100007-55-4nonenonenoneC35H39O19763.676-1.2907
1000025-59-1nonenonenoneC14H11O3Cl262.691-1.449
100-15-2nonehighnoneC7H8N2O2152.153-5.7806
1000018-56-3nonenonenoneC7H4N3O2Br242.032-0.39052
100-51-6highhighhighC7H8O108.14-2.2456
1000018-59-6nonenonelowC10H15O2BrS279.197-14.078
1000-77-7highhighnoneHCl.C6H15NO6S2261.3181.5333
1000068-42-7nonenonenoneC10H11NO3BrFS324.169-2.2263
100-91-4nonenonehighC17H25NO3291.393.3475
1000339-34-3nonenonenoneC11H12N3OBr282.14-5.9074
10001-51-1nonenonenoneC9H18N2O170.2555.9677
1000198-80-0nonenonenoneC11H14NF179.237-0.04876
1000-58-4highhighhighC4H8Cl4Si226.006-54.611
100-93-6highhighhighC19H18N2O2S338.43-12.848
100-74-3highnonehighC6H13NO115.1753.7593