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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
100021-46-3nonenonenoneC9H11NO2165.191-3.1955
1000017-98-0nonenonenoneC8H4N2O2BrCl275.489-2.5326
1000018-52-9nonenonenoneC11H12N2O2S2268.361.3179
1000018-51-8nonenonenoneC10H10N2O2S2254.3331.3137
100-74-3highnonehighC6H13NO115.1753.7593
100032-79-9nonehighnoneC6H6N3O2Br.HCl232.037-11.653
100-26-5nonenonenoneC7H5NO4167.12-1.5746
100-52-7highhighhighC7H6O106.124-4.225
100012-49-5nonenonenoneC10H2O4Br4505.738-8.4981
100-22-1highhighnoneC10H16N2164.2510.40939
10-35-5nonenonenoneC4H6O2BrF184.992-23.473
10000-51-8nonenonenoneC14H15NO3245.2770.10503
1000000-13-4highhighhighC21H28O12472.441-0.17986
1000166-63-1nonehighnoneC20H23N8O2Br487.361-0.90793
100-45-8nonenonehighC7H9N107.155-10.018
1000269-66-8nonenonenoneC12H20N4220.3190.5423
1000279-69-5nonenonenoneC20H19N2O3ClS402.9015.7907
100-18-5nonenonenoneC12H18162.275-2.5088
1000339-25-2nonenonenoneC14H8N2OBrF319.133-1.9975
100-07-2highhighlowC8H7O2Cl170.595-10.49
100001-06-7nonenonenoneI.C20H28NO298.448-2.3411
1000-87-9nonenonenoneC7H1296.1723-2.6557
1000025-92-2nonenonenoneC20H16N2O2316.359-6.3825
100-94-7nonenonenoneCl.C16H20N226.342-1.9788
100031-98-9nonenonehighC12H29O4F3Si4406.696-100.78
1000-82-4lowhighhighC2H6N2O290.08160.41759
100021-85-0nonehighhighH3O4P.C16H32O2.C2H8N2256.428-25.216
100021-47-4nonenonenoneC13H17N5O6339.307-2.7249
017257-81-7nonenonenoneC6H10O2114.1430.9106
100012-67-7highhighhighC12H12O5236.222-19.846
1000269-65-7nonenonenoneC12H19N3205.3040.25629
100-75-4highhighhighC5H10N2O114.147-0.86877
10001-30-6nonenonenoneC17H14O4282.294-0.8408
1000058-38-7nonenonenoneC11H12N2O2204.228-4.6529
1000339-55-8nonenonenoneC9H7O2F3204.147-12.197
100031-92-3nonenonehighC10H30OSi4278.691-53.619
100027-90-5highhighnoneC20H26N2Cl2.HCl.HCl365.3464.1664
100020-95-9highnonelowC12H17OCl212.719-11.962
100-56-1highlowlowC6H5ClHg313.149-2.3575
1000152-84-0nonenonenoneC6H2NBr2F3304.891-10.75
100020-94-8highnonelowC12H17OCl212.719-11.962
100019-40-7nonenonenoneC14H15NO3245.277-1.947
100-89-0nonenonelowC18H36O6B2370.1-16.157
100-99-2nonenonelowC12H27Al198.328-22.009
100-00-5nonenonenoneC6H4NO2Cl157.556-7.4592
100-62-9lownonenoneC7H7N105.14-1.1924
1000-70-0nonelowhighC7H18N2Si2186.406-43.673
100033-59-8nonenonenoneC8H16N2140.2290.9406
1000-63-1nonenonehighC8H18O130.23-19.78
100-69-6nonenonenoneC7H7N105.14-4.4598
1000284-35-4nonenonehighC16H24O4280.363-11.936
100-87-8nonenonenoneC7H8O3S172.204-10.732
100009-92-5nonenonenoneC20H23NO4341.4064.6216
1000-69-7highnonelowC7H18SSn252.996-9.6969
100002-29-7nonenonenoneC12H18N2O3238.2862.8956
10001-51-1nonenonenoneC9H18N2O170.2555.9677
1000017-92-4nonenonenoneC6H4NBr2Cl285.366-3.6
1000339-34-3nonenonenoneC11H12N3OBr282.14-5.9074
1000-78-8highlownoneC11H24N2184.326-10.254
100027-33-6nonenonenoneI.C21H27N2O323.4583.6949