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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
100009-88-9nonenonenoneC18H45N7359.604-4.1108
1000018-24-5nonenonenoneC12H18N4O3266.3-0.33651
100021-46-3nonenonenoneC9H11NO2165.191-3.1955
1000335-27-2nonenonenoneC10H15N4OCl242.7090.81574
1000-70-0nonelowhighC7H18N2Si2186.406-43.673
100-40-3nonenonehighC8H12108.183-9.1684
100-92-5nonenonenoneC11H17N163.2631.1672
100007-57-6nonenonenoneC72H113N19O24S61821.19-13.821
1000339-33-2nonenonenoneC10H11NClF199.6550.76
100033-59-8nonenonenoneC8H16N2140.2290.9406
100007-87-2nonenonenoneC16H9N2OBr325.1640.88714
100011-01-6nonenonenoneC9H18O2158.24-2.3462
1000018-49-4nonenonenoneC14H19NO5S313.3732.5797
100-89-0nonenonelowC18H36O6B2370.1-16.157
100-02-7nonenonenoneC6H5NO3139.11-7.5665
1000-16-4nonenonenoneC13H30NO3P279.359-34.244
100021-79-2nonehighhighC16H32O2.C2H8N2256.428-25.216
100004-95-3nonenonenoneC13H11NO3229.234-1.3547
100-46-9nonenonenoneC7H9N107.155-2.0712
100016-73-7highhighhighC6H5OCl.C10H16O.CH2O152.236-3.7075
100-61-8highnonenoneC7H9N107.155-0.23765
100-77-6nonenonenoneC6H4N2Cl.Cl139.565-4.1248
1000018-13-2nonenonenoneC11H14NO2Br272.141-5.4951
100-28-7highlowlowC7H4N2O3164.12-21.552
100-68-5nonenonenoneC7H8S124.207-1.735
1000018-70-1nonenonenoneC15H18N2O6322.316-6.5762
10003-42-6nonenonenoneC11H11NO4221.211-4.7046
1000120-98-8highnonehighC230H305N67O122P19S197158.06-20.81
100002-29-7nonenonenoneC12H18N2O3238.2862.8956
100-86-7nonenonenoneC10H14O150.22-2.4187
100019-64-5nonenonenoneC9H10N2O7FP308.157-34.083
100-26-5nonenonenoneC7H5NO4167.12-1.5746
1000269-66-8nonenonenoneC12H20N4220.3190.5423
1000339-23-0nonenonenoneC6H5N2O2Br217.022-3.3311
1000198-76-4nonenonenoneC11H12NF3215.217-5.8988
100-82-3nonenonenoneC7H8NF125.146-3.4112
100-23-2nonehighnoneC8H10N2O2166.179-5.0759
100031-92-3nonenonehighC10H30OSi4278.691-53.619
1000018-06-3nonenonenoneC8H8N3Br226.0770.34749
100010-00-2nonenonenoneC20H23NO5357.405-3.7157
100019-40-7nonenonenoneC14H15NO3245.277-1.947
100007-40-7nonenonenoneC31H42N4O7582.695-0.42167
100-49-2nonenonenoneC7H14O114.187-9.3679
100008-89-7nonenonenoneC11H10N4O3246.225-1.8465
10-35-5nonenonenoneC4H6O2BrF184.992-23.473
1000339-52-5nonenonenoneC7H3N2O2F166.111-12.761
100005-68-3nonenonenoneC13H12O4232.234-4.9451
1000296-70-7nonenonenoneC19H27NO7S3477.6213.1322
100-04-9nonehighnoneCl.C8H10N3148.188-2.0275
10001-43-1nonenonenoneC15H18N6O2314.3484.1828
1000339-31-0nonenonehighC12H16NCl209.7190.65299
100007-54-3nonenonenoneC28H30O13574.533-1.9839
100-79-8nonelownoneC6H12O3132.158-9.8672
1000339-34-3nonenonenoneC11H12N3OBr282.14-5.9074
1000289-40-6nonenonenoneC7H4N2Br2S307.997-2.2608
100020-34-6nonenonenoneC13H18S2238.418-0.23079
100005-79-6nonenonenoneC12H9NS199.276-2.6106
1000339-30-9nonenonenoneC8H10N3Cl183.6412.1
100018-96-0highhighnoneC20H39O2I438.428-31.232
100-14-1highhighlowC7H6NO2Cl171.583-7.5061