Chemical : (1-Methylpiperidin-4-yl)acetic acid
Casrn : 87647-06-1 |
MolName : (1-Methylpiperidin-4-yl)acetic acid |
MolecularFormula : C8H15NO2 |
Smiles : CN1CCC(CC(O)=O)CC1 |
InChI : InChI=1S/C8H15NO2/c1-9-4-2-7(3-5-9)6-8(10)11/h7H,2-6H2,1H3,(H,10,11) |
InChIK : KPQGGKCBIODRRY-UHFFFAOYSA-N |
CanonicalSyTyLFy : 823b22c2a83bd391 |
TotalMolweight : 157.212 |
Molweight : 157.212 |
MonoisotopicMass : 157.110279 |
CLogP : -0.4817 |
CLogS : -0.668 |
H Acceptors : 3 |
H Donors : 1 |
TotalSurfaceArea : 127.96 |
Relative PSA : 0.23203 |
PolarSurfaceArea : 40.54 |
Druglikeness : 5.7749 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : |
Shape Index : 0.72727 |
Molecula Flexibility : 0.54691 |
Molecular Complexity : 0.56664 |
Fragments : 1 |
Non HAtoms : 11 |
NonCHAtoms : 3 |
Electronegative Atoms : 3 |
Rotatable Bond : 2 |
Rings Closures : 1 |
Small Rings : 1 |
Sp3Atoms : 9 |
Symmetricatoms : 2 |
Amines : 1 |
AlkylAmines : 1 |
BasicNitrogens : 1 |
AcidicOxygens : 1 |
StereoCon : |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 100-07-2 | high | high | low | C8H7O2Cl | 170.595 | -10.49 |
| 100019-64-5 | none | none | none | C9H10N2O7FP | 308.157 | -34.083 |
| 100005-68-3 | none | none | none | C13H12O4 | 232.234 | -4.9451 |
| 10003-95-9 | none | none | none | C10H18N2O17P4 | 562.146 | -25.989 |
| 100022-13-7 | none | none | none | HCl.C20H21NO4 | 339.39 | 2.3133 |
| 100-97-0 | high | high | high | C6H12N4 | 140.189 | 1.5849 |
| 100-48-1 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 1000339-33-2 | none | none | none | C10H11NClF | 199.655 | 0.76 |
| 100005-01-4 | none | none | high | C8H21BrSSi2 | 285.397 | -52.815 |
| 1000018-40-5 | low | high | none | C11H16N2O2S | 240.326 | 1.4856 |
| 100-75-4 | high | high | high | C5H10N2O | 114.147 | -0.86877 |
| 1000-87-9 | none | none | none | C7H12 | 96.1723 | -2.6557 |
| 10000-20-1 | none | low | high | C12H32N2Si2 | 260.572 | -64.51 |
| 100011-01-6 | none | none | none | C9H18O2 | 158.24 | -2.3462 |
| 100013-07-8 | none | none | none | C18H32B.Li | 259.263 | -11.013 |
| 10002-06-9 | none | none | none | C10H8N3ClS | 237.714 | 2.0874 |
| 1000198-76-4 | none | none | none | C11H12NF3 | 215.217 | -5.8988 |
| 1000058-38-7 | none | none | none | C11H12N2O2 | 204.228 | -4.6529 |
| 100-09-4 | none | none | none | C8H8O3 | 152.149 | -1.597 |
| 1000339-27-4 | none | none | none | C14H8N3O3Br | 346.14 | -5.8142 |
| 1000-16-4 | none | none | none | C13H30NO3P | 279.359 | -34.244 |
| 100-87-8 | none | none | none | C7H8O3S | 172.204 | -10.732 |
| 100-14-1 | high | high | low | C7H6NO2Cl | 171.583 | -7.5061 |
| 100-39-0 | high | high | none | C7H7Br | 171.037 | -7.8241 |
| 10001-08-8 | none | none | high | C11H22N2O | 198.309 | -3.1037 |
| 1000296-70-7 | none | none | none | C19H27NO7S3 | 477.621 | 3.1322 |
| 100-93-6 | high | high | high | C19H18N2O2S | 338.43 | -12.848 |
| 1000339-32-1 | none | none | none | C11H14NF | 179.237 | 0.6275 |
| 1000160-97-3 | none | none | none | C24H28N2O3.C11H8O3 | 392.497 | 1.9926 |
| 100-71-0 | none | none | none | C7H9N | 107.155 | -2.2725 |
| 100-02-7 | none | none | none | C6H5NO3 | 139.11 | -7.5665 |
| 100-96-9 | high | none | none | C7H10N2O | 138.169 | -1.7412 |
| 100-11-8 | low | high | none | C7H6NO2Br | 216.034 | -13.162 |
| 100-44-7 | high | high | none | C7H7Cl | 126.586 | -2.365 |
| 1000-86-8 | none | none | none | C7H12 | 96.1723 | -10.397 |
| 100-69-6 | none | none | none | C7H7N | 105.14 | -4.4598 |
| 1000018-58-5 | none | none | none | C6H4NBr2Cl | 285.366 | -3.6 |
| 100007-55-4 | none | none | none | C35H39O19 | 763.676 | -1.2907 |
| 1000-91-5 | none | none | high | C5H14OSi | 118.251 | -35.679 |
| 100003-81-4 | high | high | none | C8H7N2OClS | 214.676 | 1.4208 |
| 100-62-9 | low | none | none | C7H7N | 105.14 | -1.1924 |
| 1000-22-2 | low | high | low | C6H14O2FPS | 200.213 | -11.052 |
| 100-53-8 | none | high | high | C7H8S | 124.207 | -6.3177 |
| 100-63-0 | high | high | none | C6H8N2 | 108.144 | -4.3224 |
| 1000068-25-6 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |
| 100-95-8 | none | none | none | Cl.C23H41N2O | 361.592 | -17.647 |
| 100-61-8 | high | none | none | C7H9N | 107.155 | -0.23765 |
| 1000269-66-8 | none | none | none | C12H20N4 | 220.319 | 0.5423 |
| 1000-84-6 | none | none | high | C4H9NO | 87.1215 | -6.3779 |
| 1000335-27-2 | none | none | none | C10H15N4OCl | 242.709 | 0.81574 |
| 100008-84-2 | none | none | none | C22H14N2O2 | 338.365 | 3.1859 |
| 100-82-3 | none | none | none | C7H8NF | 125.146 | -3.4112 |
| 100007-40-7 | none | none | none | C31H42N4O7 | 582.695 | -0.42167 |
| 100-58-3 | none | none | none | Br.C6H5Mg | 101.411 | -2.3575 |
| 100-01-6 | none | none | none | C6H6N2O2 | 138.126 | -7.2389 |
| 1000018-56-3 | none | none | none | C7H4N3O2Br | 242.032 | -0.39052 |
| 1000171-05-0 | none | none | none | C27H37O3P | 440.562 | -24.592 |
| 100031-98-9 | none | none | high | C12H29O4F3Si4 | 406.696 | -100.78 |
| 100-17-4 | none | none | none | C7H7NO3 | 153.137 | -7.2945 |
| 1000-67-5 | none | none | high | C4H9O4S.Na | 153.177 | -10.412 |