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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
100-19-6nonenonenoneC8H7NO3165.148-7.0365
1000304-40-4nonenonenoneC11H17NO179.2622.2651
1000296-71-8nonenonehighC19H27NO8S3493.62-2.9952
1000018-44-9nonenonenoneC13H16N2O5280.279-2.3885
100-63-0highhighnoneC6H8N2108.144-4.3224
100001-06-7nonenonenoneI.C20H28NO298.448-2.3411
100031-98-9nonenonehighC12H29O4F3Si4406.696-100.78
100-33-4nonenonenoneC19H24N4O2340.426-7.2784
100033-59-8nonenonenoneC8H16N2140.2290.9406
10-13-2009nonenonenoneC15H14O5274.271-1.4702
100021-81-6nonenonenoneH3O4P.C20H42N2O326.566-22.282
100008-90-0nonenonenoneC12H11N3O3245.237-1.9187
100-74-3highnonehighC6H13NO115.1753.7593
1000018-07-4nonenonenoneC14H13N3O239.2771.9531
100-14-1highhighlowC7H6NO2Cl171.583-7.5061
1000269-68-0nonenonenoneC14H24N4248.3730.99367
100-83-4highnonelowC7H6O2122.123-4.1407
10003-73-3nonenonenoneHCl.C7H10N2122.17-2.0712
1000025-93-3nonenonenoneC20H17NO4335.358-1.6731
10003-42-6nonenonenoneC11H11NO4221.211-4.7046
100009-01-6nonenonenoneC15H13N3O3283.286-2.3895
1000-40-4highnonelowC10H24S2Sn327.143-7.0269
100-50-5nonenonehighC7H10O110.155-9.6048
1000-68-6nonenonenoneC3H9NO3S2171.24-3.0843
1000018-51-8nonenonenoneC10H10N2O2S2254.3331.3137
100021-84-9highhighhighH3O4P.C18H36O2.C2H8N2284.482-25.216
100031-76-3nonenonenoneC30H44NO8P577.652-46.719
100-48-1nonenonenoneC6H4N2104.112-6.0498
100-26-5nonenonenoneC7H5NO4167.12-1.5746
100-95-8nonenonenoneCl.C23H41N2O361.592-17.647
100032-79-9nonehighnoneC6H6N3O2Br.HCl232.037-11.653
1000339-27-4nonenonenoneC14H8N3O3Br346.14-5.8142
10001-82-8nonenonenoneC24H26N4O5S482.5599.4242
100-56-1highlowlowC6H5ClHg313.149-2.3575
1000339-13-8lownonelowC7H10NO4ClS239.678-21.883
1000068-23-4nonelownoneC14H18NO5B291.11-44.603
100-67-4nonenonenoneK.C6H5O93.1047-2.2548
100010-02-4nonenonenoneC14H23NO221.343-6.1109
100005-79-6nonenonenoneC12H9NS199.276-2.6106
100005-12-7nonenonelowC11H10NCl191.662.2675
1000-90-4nonenonenoneZn.C4H7OS2.C4H7OS2135.231-2.7683
100-18-5nonenonenoneC12H18162.275-2.5088
100-73-2highnonenoneC6H8O2112.128-6.3422
1000018-49-4nonenonenoneC14H19NO5S313.3732.5797
100009-88-9nonenonenoneC18H45N7359.604-4.1108
1000018-22-3nonenonenoneC16H22N3O4Br400.272-33.051
1000-05-1nonenonehighC8H26O3Si4282.635-83.299
1000279-69-5nonenonenoneC20H19N2O3ClS402.9015.7907
100007-54-3nonenonenoneC28H30O13574.533-1.9839
100020-34-6nonenonenoneC13H18S2238.418-0.23079
100021-85-0nonehighhighH3O4P.C16H32O2.C2H8N2256.428-25.216
100004-81-7nonenonenoneC13H11NO3229.234-1.3547
100008-84-2nonenonenoneC22H14N2O2338.3653.1859
100-29-8nonenonenoneC8H9NO3167.163-8.928
100010-21-7nonenonenoneC14H21NO219.327-4.2999
10-00-4nonenonenoneC28H34O8498.57-4.8409
1000-58-4highhighhighC4H8Cl4Si226.006-54.611
1000018-58-5nonenonenoneC6H4NBr2Cl285.366-3.6
100-91-4nonenonehighC17H25NO3291.393.3475
1000017-93-5nonenonenoneC8H5N2O2Cl196.5932.9136