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1000018 49 4 | Cheminformatics

Chemical : 3-(2,6-Dimethylmorpholin-4-yl)-4-(methanesulfonyl)benzoic acid

Casrn : 1000018-49-4

MolName : 3-(2,6-Dimethylmorpholin-4-yl)-4-(methanesulfonyl)benzoic acid

MolecularFormula : C14H19NO5S

Smiles : CC(C1)OC(C)CN1c(cc(cc1)C(O)=O)c1S(C)(=O)=O

InChI : InChI=1S/C14H19NO5S/c1-9-7-15(8-10(2)20-9)12-6-11(14(16)17)4-5-13(12)21(3,18)19/h4-6,9-10H,7-8H2,1-3H3,(H,16,17)

InChIK : KUHMXFFFEAEMPI-UHFFFAOYSA-N

CanonicalSyTyLFy : 7f96513bc75c152d

TotalMolweight : 313.373

Molweight : 313.373

MonoisotopicMass : 313.098394

CLogP : 0.4651

CLogS : -2.905

H Acceptors : 6

H Donors : 1

TotalSurfaceArea : 222.04

Relative PSA : 0.30747

PolarSurfaceArea : 92.29

Druglikeness : 2.5797

Mutagenic : none

Tumorigenic : none

Reproductive Effective : none

Irritant : none

Nasty Functions :

Shape Index : 0.42857

Molecula Flexibility : 0.48561

Molecular Complexity : 0.79656

Fragments : 1

Non HAtoms : 21

NonCHAtoms : 7

Electronegative Atoms : 7

StereoCenters : 2

Rotatable Bond : 3

Rings Closures : 2

Small Rings : 2

Aromatic Rings : 1

Aromatic Atoms : 6

Sp3Atoms : 11

Symmetricatoms : 4

Amines : 1

Aromatic Amines : 1

AcidicOxygens : 1

StereoCon : unknown chirality

CAS Number Mutagenic Tumorigenic Irritant Molecule Formula Mol Weight Druglikeness
1000339-26-3nonenonenoneC14H7N2OBrCl2370.033-0.59356
1000-41-5nonenonelowC10H18O154.252-9.05
100-06-1nonenonenoneC9H10O2150.176-1.6836
100021-47-4nonenonenoneC13H17N5O6339.307-2.7249
1000-91-5nonenonehighC5H14OSi118.251-35.679
10002-30-9nonenonenoneC12H9NOS215.2750.083087
100-49-2nonenonenoneC7H14O114.187-9.3679
1000000-13-4highhighhighC21H28O12472.441-0.17986
100-73-2highnonenoneC6H8O2112.128-6.3422
100-46-9nonenonenoneC7H9N107.155-2.0712
1000269-71-5nonenonehighC12H18N2O2222.287-10.925
100-25-4nonenonenoneC6H4N2O4168.108-7.74
100012-49-5nonenonenoneC10H2O4Br4505.738-8.4981
10-00-4nonenonenoneC28H34O8498.57-4.8409
100-45-8nonenonehighC7H9N107.155-10.018
1000269-67-9nonenonenoneC13H22N4234.3460.99367
100-92-5nonenonenoneC11H17N163.2631.1672
10001-30-6nonenonenoneC17H14O4282.294-0.8408
100021-84-9highhighhighH3O4P.C18H36O2.C2H8N2284.482-25.216
100-66-3highnonehighC7H8O108.14-2.0846
1000018-48-3nonenonenoneC12H15NO4S269.321.5148
1000018-10-9nonenonenoneC7H8N2OBr2295.962-5.2121
1000-84-6nonenonehighC4H9NO87.1215-6.3779
1000152-84-0nonenonenoneC6H2NBr2F3304.891-10.75
10-18-2004nonenonenoneC6H8OS2160.261-3.1913
1000010-11-6nonenonenoneC28H44N2O2440.669-21.689
1000198-76-4nonenonenoneC11H12NF3215.217-5.8988
10003-67-5nonenonenoneC33H62O6554.849-22.973
100004-78-2nonenonenoneC16H11NO2249.268-1.5746
100-64-1highhighnoneC6H11NO113.159-6.4182
100-39-0highhighnoneC7H7Br171.037-7.8241
10001-08-8nonenonehighC11H22N2O198.309-3.1037
10003-94-8nonenonenoneC9H16N2O18P4564.118-31.509
100-97-0highhighhighC6H12N4140.1891.5849
1000-50-6nonenonehighC6H15ClSi150.724-84.768
100-93-6highhighhighC19H18N2O2S338.43-12.848
100008-90-0nonenonenoneC12H11N3O3245.237-1.9187
100020-95-9highnonelowC12H17OCl212.719-11.962
10001-82-8nonenonenoneC24H26N4O5S482.5599.4242
017257-81-7nonenonenoneC6H10O2114.1430.9106
100033-12-3nonenonenoneC11H10N3O2Br296.123-13.354
10001-46-4nonenonenoneC9H11N3O3209.2041.9565
1000-70-0nonelowhighC7H18N2Si2186.406-43.673
100-32-3nonenonenoneC12H8N2O4S2308.338-7.3436
100-76-5nonenonehighC7H13N111.1873.5517
100009-92-5nonenonenoneC20H23NO4341.4064.6216
1000198-80-0nonenonenoneC11H14NF179.237-0.04876
100-79-8nonelownoneC6H12O3132.158-9.8672
100-33-4nonenonenoneC19H24N4O2340.426-7.2784
1000160-97-3nonenonenoneC24H28N2O3.C11H8O3392.4971.9926
100011-01-6nonenonenoneC9H18O2158.24-2.3462
1000269-51-1nonenonenoneC13H12NO4B257.052-12.285
1000018-25-6nonenonenoneC13H24N2O6S336.408-32.405
100016-73-7highhighhighC6H5OCl.C10H16O.CH2O152.236-3.7075
100-29-8nonenonenoneC8H9NO3167.163-8.928
10003-95-9nonenonenoneC10H18N2O17P4562.146-25.989
1000-43-7highhighhighC8H18Cl2Si213.223-31.848
100009-23-2nonenonehighC17H22226.362-9.7346
100021-05-4nonenonenoneC21H28O2312.4510.95307
10000-20-1nonelowhighC12H32N2Si2260.572-64.51