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 |
---|---|---|---|---|---|---|
100009-88-9 | none | none | none | C18H45N7 | 359.604 | -4.1108 |
1000018-24-5 | none | none | none | C12H18N4O3 | 266.3 | -0.33651 |
100021-46-3 | none | none | none | C9H11NO2 | 165.191 | -3.1955 |
1000335-27-2 | none | none | none | C10H15N4OCl | 242.709 | 0.81574 |
1000-70-0 | none | low | high | C7H18N2Si2 | 186.406 | -43.673 |
100-40-3 | none | none | high | C8H12 | 108.183 | -9.1684 |
100-92-5 | none | none | none | C11H17N | 163.263 | 1.1672 |
100007-57-6 | none | none | none | C72H113N19O24S6 | 1821.19 | -13.821 |
1000339-33-2 | none | none | none | C10H11NClF | 199.655 | 0.76 |
100033-59-8 | none | none | none | C8H16N2 | 140.229 | 0.9406 |
100007-87-2 | none | none | none | C16H9N2OBr | 325.164 | 0.88714 |
100011-01-6 | none | none | none | C9H18O2 | 158.24 | -2.3462 |
1000018-49-4 | none | none | none | C14H19NO5S | 313.373 | 2.5797 |
100-89-0 | none | none | low | C18H36O6B2 | 370.1 | -16.157 |
100-02-7 | none | none | none | C6H5NO3 | 139.11 | -7.5665 |
1000-16-4 | none | none | none | C13H30NO3P | 279.359 | -34.244 |
100021-79-2 | none | high | high | C16H32O2.C2H8N2 | 256.428 | -25.216 |
100004-95-3 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
100-46-9 | none | none | none | C7H9N | 107.155 | -2.0712 |
100016-73-7 | high | high | high | C6H5OCl.C10H16O.CH2O | 152.236 | -3.7075 |
100-61-8 | high | none | none | C7H9N | 107.155 | -0.23765 |
100-77-6 | none | none | none | C6H4N2Cl.Cl | 139.565 | -4.1248 |
1000018-13-2 | none | none | none | C11H14NO2Br | 272.141 | -5.4951 |
100-28-7 | high | low | low | C7H4N2O3 | 164.12 | -21.552 |
100-68-5 | none | none | none | C7H8S | 124.207 | -1.735 |
1000018-70-1 | none | none | none | C15H18N2O6 | 322.316 | -6.5762 |
10003-42-6 | none | none | none | C11H11NO4 | 221.211 | -4.7046 |
1000120-98-8 | high | none | high | C230H305N67O122P19S19 | 7158.06 | -20.81 |
100002-29-7 | none | none | none | C12H18N2O3 | 238.286 | 2.8956 |
100-86-7 | none | none | none | C10H14O | 150.22 | -2.4187 |
100019-64-5 | none | none | none | C9H10N2O7FP | 308.157 | -34.083 |
100-26-5 | none | none | none | C7H5NO4 | 167.12 | -1.5746 |
1000269-66-8 | none | none | none | C12H20N4 | 220.319 | 0.5423 |
1000339-23-0 | none | none | none | C6H5N2O2Br | 217.022 | -3.3311 |
1000198-76-4 | none | none | none | C11H12NF3 | 215.217 | -5.8988 |
100-82-3 | none | none | none | C7H8NF | 125.146 | -3.4112 |
100-23-2 | none | high | none | C8H10N2O2 | 166.179 | -5.0759 |
100031-92-3 | none | none | high | C10H30OSi4 | 278.691 | -53.619 |
1000018-06-3 | none | none | none | C8H8N3Br | 226.077 | 0.34749 |
100010-00-2 | none | none | none | C20H23NO5 | 357.405 | -3.7157 |
100019-40-7 | none | none | none | C14H15NO3 | 245.277 | -1.947 |
100007-40-7 | none | none | none | C31H42N4O7 | 582.695 | -0.42167 |
100-49-2 | none | none | none | C7H14O | 114.187 | -9.3679 |
100008-89-7 | none | none | none | C11H10N4O3 | 246.225 | -1.8465 |
10-35-5 | none | none | none | C4H6O2BrF | 184.992 | -23.473 |
1000339-52-5 | none | none | none | C7H3N2O2F | 166.111 | -12.761 |
100005-68-3 | none | none | none | C13H12O4 | 232.234 | -4.9451 |
1000296-70-7 | none | none | none | C19H27NO7S3 | 477.621 | 3.1322 |
100-04-9 | none | high | none | Cl.C8H10N3 | 148.188 | -2.0275 |
10001-43-1 | none | none | none | C15H18N6O2 | 314.348 | 4.1828 |
1000339-31-0 | none | none | high | C12H16NCl | 209.719 | 0.65299 |
100007-54-3 | none | none | none | C28H30O13 | 574.533 | -1.9839 |
100-79-8 | none | low | none | C6H12O3 | 132.158 | -9.8672 |
1000339-34-3 | none | none | none | C11H12N3OBr | 282.14 | -5.9074 |
1000289-40-6 | none | none | none | C7H4N2Br2S | 307.997 | -2.2608 |
100020-34-6 | none | none | none | C13H18S2 | 238.418 | -0.23079 |
100005-79-6 | none | none | none | C12H9NS | 199.276 | -2.6106 |
1000339-30-9 | none | none | none | C8H10N3Cl | 183.641 | 2.1 |
100018-96-0 | high | high | none | C20H39O2I | 438.428 | -31.232 |
100-14-1 | high | high | low | C7H6NO2Cl | 171.583 | -7.5061 |