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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
1000018-26-7nonenonenoneC16H23NO3277.363-15.052
100-61-8highnonenoneC7H9N107.155-0.23765
1000339-54-7nonenonenoneC9H7O2F3204.147-11.176
1000-23-3highhighlowC4H6O4Cl2Sn307.704-8.6766
10002-97-8nonenonenoneC18H30O2278.4340.24997
100-92-5nonenonenoneC11H17N163.2631.1672
100019-40-7nonenonenoneC14H15NO3245.277-1.947
100-57-2highlowlowC6H6OHg294.703-2.3891
1000269-66-8nonenonenoneC12H20N4220.3190.5423
100007-57-6nonenonenoneC72H113N19O24S61821.19-13.821
1000-30-2nonenonehighC9H16O140.225-7.4662
100021-05-4nonenonenoneC21H28O2312.4510.95307
100020-94-8highnonelowC12H17OCl212.719-11.962
1000339-55-8nonenonenoneC9H7O2F3204.147-12.197
1000-69-7highnonelowC7H18SSn252.996-9.6969
100-22-1highhighnoneC10H16N2164.2510.40939
1000339-45-6nonenonehighC8H14O2F2180.193-28.199
100005-68-3nonenonenoneC13H12O4232.234-4.9451
10003-73-3nonenonenoneHCl.C7H10N2122.17-2.0712
1000339-26-3nonenonenoneC14H7N2OBrCl2370.033-0.59356
10002-30-9nonenonenoneC12H9NOS215.2750.083087
1000068-23-4nonelownoneC14H18NO5B291.11-44.603
1000339-22-9nonenonenoneC8H5NO4F2217.127-8.0943
100-49-2nonenonenoneC7H14O114.187-9.3679
100-41-4highhighhighC8H10106.167-2.68
100018-96-0highhighnoneC20H39O2I438.428-31.232
100-19-6nonenonenoneC8H7NO3165.148-7.0365
100022-13-7nonenonenoneHCl.C20H21NO4339.392.3133
10001-46-4nonenonenoneC9H11N3O3209.2041.9565
100-71-0nonenonenoneC7H9N107.155-2.2725
1000339-36-5nonenonenoneC16H19NO3S305.397-3.4866
100-96-9highnonenoneC7H10N2O138.169-1.7412
100-06-1nonenonenoneC9H10O2150.176-1.6836
1000296-70-7nonenonenoneC19H27NO7S3477.6213.1322
1000335-27-2nonenonenoneC10H15N4OCl242.7090.81574
100031-88-7nonenonehighC10H30O3Si4310.689-53.619
1000284-35-4nonenonehighC16H24O4280.363-11.936
1000068-24-5nonenonelowC13H15NO4BCl295.529-44.638
100005-12-7nonenonelowC11H10NCl191.662.2675
1000-86-8nonenonenoneC7H1296.1723-10.397
1000068-26-7nonenonenoneC13H15NO4BF279.074-46.077
1000269-67-9nonenonenoneC13H22N4234.3460.99367
100-13-0nonenonelowC8H7NO2149.149-10.212
100-86-7nonenonenoneC10H14O150.22-2.4187
100028-43-1nonenonenoneBr.C21H35N2315.523-2.5218
100-87-8nonenonenoneC7H8O3S172.204-10.732
100008-84-2nonenonenoneC22H14N2O2338.3653.1859
1000339-33-2nonenonenoneC10H11NClF199.6550.76
100007-67-8highnonelowC5H7OClF2156.559-12.702
1000018-71-2nonenonehighC14H19N3O4293.322-2.5213
100016-73-7highhighhighC6H5OCl.C10H16O.CH2O152.236-3.7075
100033-28-1lownonehighC6H9N7179.186-2.3035
1000120-98-8highnonehighC230H305N67O122P19S197158.06-20.81
100008-36-4nonenonenoneC17H22O2258.36-5.6379
1000018-22-3nonenonenoneC16H22N3O4Br400.272-33.051
1000-57-3highnonelowC6H16SSn238.969-7.4261
100009-23-2nonenonehighC17H22226.362-9.7346
1000269-71-5nonenonehighC12H18N2O2222.287-10.925
1000-56-2nonenonenoneC3H7O4S.Na139.151-6.9141
1000018-70-1nonenonenoneC15H18N2O6322.316-6.5762