Chemical : 4-(Methanesulfonyl)-3-(pyrrolidin-1-yl)benzoic acid
Casrn : 1000018-48-3 |
MolName : 4-(Methanesulfonyl)-3-(pyrrolidin-1-yl)benzoic acid |
MolecularFormula : C12H15NO4S |
Smiles : CS(c(ccc(C(O)=O)c1)c1N1CCCC1)(=O)=O |
InChI : InChI=1S/C12H15NO4S/c1-18(16,17)11-5-4-9(12(14)15)8-10(11)13-6-2-3-7-13/h4-5,8H,2-3,6-7H2,1H3,(H,14,15) |
InChIK : SPQRLYMDRXWCPI-UHFFFAOYSA-N |
CanonicalSyTyLFy : f5e411ab8ff77399 |
TotalMolweight : 269.32 |
Molweight : 269.32 |
MonoisotopicMass : 269.072179 |
CLogP : 0.6377 |
CLogS : -2.768 |
H Acceptors : 5 |
H Donors : 1 |
TotalSurfaceArea : 190.04 |
Relative PSA : 0.30662 |
PolarSurfaceArea : 83.06 |
Druglikeness : 1.5148 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : |
Shape Index : 0.44444 |
Molecula Flexibility : 0.41858 |
Molecular Complexity : 0.77245 |
Fragments : 1 |
Non HAtoms : 18 |
NonCHAtoms : 6 |
Electronegative Atoms : 6 |
Rotatable Bond : 3 |
Rings Closures : 2 |
Small Rings : 2 |
Aromatic Rings : 1 |
Aromatic Atoms : 6 |
Sp3Atoms : 8 |
Symmetricatoms : 3 |
Amines : 1 |
Aromatic Amines : 1 |
AcidicOxygens : 1 |
StereoCon : |
CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
---|---|---|---|---|---|---|
100032-79-9 | none | high | none | C6H6N3O2Br.HCl | 232.037 | -11.653 |
1000018-26-7 | none | none | none | C16H23NO3 | 277.363 | -15.052 |
100-97-0 | high | high | high | C6H12N4 | 140.189 | 1.5849 |
1000339-26-3 | none | none | none | C14H7N2OBrCl2 | 370.033 | -0.59356 |
10-35-5 | none | none | none | C4H6O2BrF | 184.992 | -23.473 |
100-58-3 | none | none | none | Br.C6H5Mg | 101.411 | -2.3575 |
100016-58-8 | none | high | none | C19H19NO5 | 341.362 | 1.8385 |
1000-05-1 | none | none | high | C8H26O3Si4 | 282.635 | -83.299 |
100013-07-8 | none | none | none | C18H32B.Li | 259.263 | -11.013 |
100-00-5 | none | none | none | C6H4NO2Cl | 157.556 | -7.4592 |
100011-00-5 | none | none | none | C15H24O2 | 236.354 | -18.044 |
1000-43-7 | high | high | high | C8H18Cl2Si | 213.223 | -31.848 |
1000-41-5 | none | none | low | C10H18O | 154.252 | -9.05 |
1000339-36-5 | none | none | none | C16H19NO3S | 305.397 | -3.4866 |
100-16-3 | low | high | none | C6H7N3O2 | 153.141 | -9.8627 |
1000160-75-7 | none | none | low | C14H17O2BS | 260.164 | -20.35 |
1000018-21-2 | none | none | none | C17H25N3O6S | 399.467 | -41.344 |
1000018-40-5 | low | high | none | C11H16N2O2S | 240.326 | 1.4856 |
100-94-7 | none | none | none | Cl.C16H20N | 226.342 | -1.9788 |
100-99-2 | none | none | low | C12H27Al | 198.328 | -22.009 |
100-89-0 | none | none | low | C18H36O6B2 | 370.1 | -16.157 |
100004-79-3 | none | none | none | C13H11NO2 | 213.235 | -1.5864 |
10003-67-5 | none | none | none | C33H62O6 | 554.849 | -22.973 |
1000-44-8 | high | high | low | C7H7Cl | 126.586 | -8.5908 |
1000-57-3 | high | none | low | C6H16SSn | 238.969 | -7.4261 |
100-79-8 | none | low | none | C6H12O3 | 132.158 | -9.8672 |
1000303-67-2 | none | none | none | C6H8N2O | 124.143 | 2.717 |
100004-93-1 | none | high | none | C16H11NO2 | 249.268 | -1.5746 |
1000339-29-6 | none | none | none | C14H15N2OBr | 307.19 | -5.8756 |
1000058-38-7 | none | none | none | C11H12N2O2 | 204.228 | -4.6529 |
100004-78-2 | none | none | none | C16H11NO2 | 249.268 | -1.5746 |
100-39-0 | high | high | none | C7H7Br | 171.037 | -7.8241 |
1000018-10-9 | none | none | none | C7H8N2OBr2 | 295.962 | -5.2121 |
1000-70-0 | none | low | high | C7H18N2Si2 | 186.406 | -43.673 |
1000-84-6 | none | none | high | C4H9NO | 87.1215 | -6.3779 |
1000269-67-9 | none | none | none | C13H22N4 | 234.346 | 0.99367 |
10001-52-2 | high | high | none | C11H10N6O3S | 306.305 | 6.7202 |
100-05-0 | none | none | none | Cl.C6H4N3O2 | 150.117 | -9.1371 |
100-01-6 | none | none | none | C6H6N2O2 | 138.126 | -7.2389 |
10001-82-8 | none | none | none | C24H26N4O5S | 482.559 | 9.4242 |
100007-87-2 | none | none | none | C16H9N2OBr | 325.164 | 0.88714 |
100-04-9 | none | high | none | Cl.C8H10N3 | 148.188 | -2.0275 |
017257-81-7 | none | none | none | C6H10O2 | 114.143 | 0.9106 |
1000017-97-9 | none | none | none | C10H11N3O2 | 205.216 | -1.3937 |
100-81-2 | none | none | none | C8H11N | 121.182 | -2.1005 |
100007-55-4 | none | none | none | C35H39O19 | 763.676 | -1.2907 |
1000025-59-1 | none | none | none | C14H11O3Cl | 262.691 | -1.449 |
100-15-2 | none | high | none | C7H8N2O2 | 152.153 | -5.7806 |
1000018-56-3 | none | none | none | C7H4N3O2Br | 242.032 | -0.39052 |
100-51-6 | high | high | high | C7H8O | 108.14 | -2.2456 |
1000018-59-6 | none | none | low | C10H15O2BrS | 279.197 | -14.078 |
1000-77-7 | high | high | none | HCl.C6H15NO6S2 | 261.318 | 1.5333 |
1000068-42-7 | none | none | none | C10H11NO3BrFS | 324.169 | -2.2263 |
100-91-4 | none | none | high | C17H25NO3 | 291.39 | 3.3475 |
1000339-34-3 | none | none | none | C11H12N3OBr | 282.14 | -5.9074 |
10001-51-1 | none | none | none | C9H18N2O | 170.255 | 5.9677 |
1000198-80-0 | none | none | none | C11H14NF | 179.237 | -0.04876 |
1000-58-4 | high | high | high | C4H8Cl4Si | 226.006 | -54.611 |
100-93-6 | high | high | high | C19H18N2O2S | 338.43 | -12.848 |
100-74-3 | high | none | high | C6H13NO | 115.175 | 3.7593 |