Chemical : (1-Butylpiperidin-3-yl)acetic acid
Casrn : 70289-15-5 |
MolName : (1-Butylpiperidin-3-yl)acetic acid |
MolecularFormula : C11H21NO2 |
Smiles : CCCCN1CC(CC(O)=O)CCC1 |
InChI : InChI=1S/C11H21NO2/c1-2-3-6-12-7-4-5-10(9-12)8-11(13)14/h10H,2-9H2,1H3,(H,13,14)/t10-/m1/s1 |
InChIK : MNVLECBWAZLTNW-SNVBAGLBSA-N |
CanonicalSyTyLFy : 95e2be3dfe8bca73 |
TotalMolweight : 199.293 |
Molweight : 199.293 |
MonoisotopicMass : 199.157229 |
CLogP : 0.8334 |
CLogS : -1.508 |
H Acceptors : 3 |
H Donors : 1 |
TotalSurfaceArea : 169.24 |
Relative PSA : 0.17543 |
PolarSurfaceArea : 40.54 |
Druglikeness : 0.53366 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : |
Shape Index : 0.71429 |
Molecula Flexibility : 0.59127 |
Molecular Complexity : 0.56169 |
Fragments : 1 |
Non HAtoms : 14 |
NonCHAtoms : 3 |
Electronegative Atoms : 3 |
StereoCenters : 1 |
Rotatable Bond : 5 |
Rings Closures : 1 |
Small Rings : 1 |
Sp3Atoms : 12 |
Amines : 1 |
AlkylAmines : 1 |
BasicNitrogens : 1 |
AcidicOxygens : 1 |
StereoCon : racemate |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 100-77-6 | none | none | none | C6H4N2Cl.Cl | 139.565 | -4.1248 |
| 1000018-51-8 | none | none | none | C10H10N2O2S2 | 254.333 | 1.3137 |
| 100005-44-5 | high | none | low | C7H5O2ClS | 188.634 | -11.771 |
| 100-28-7 | high | low | low | C7H4N2O3 | 164.12 | -21.552 |
| 100004-92-0 | none | none | none | C16H11NO2 | 249.268 | -1.5746 |
| 1000018-39-2 | high | high | low | C13H20N2O2S | 268.38 | 1.9315 |
| 100032-79-9 | none | high | none | C6H6N3O2Br.HCl | 232.037 | -11.653 |
| 1000-63-1 | none | none | high | C8H18O | 130.23 | -19.78 |
| 100-76-5 | none | none | high | C7H13N | 111.187 | 3.5517 |
| 100-83-4 | high | none | low | C7H6O2 | 122.123 | -4.1407 |
| 100033-59-8 | none | none | none | C8H16N2 | 140.229 | 0.9406 |
| 100010-21-7 | none | none | none | C14H21NO | 219.327 | -4.2999 |
| 1000018-70-1 | none | none | none | C15H18N2O6 | 322.316 | -6.5762 |
| 100011-00-5 | none | none | none | C15H24O2 | 236.354 | -18.044 |
| 10003-67-5 | none | none | none | C33H62O6 | 554.849 | -22.973 |
| 100009-92-5 | none | none | none | C20H23NO4 | 341.406 | 4.6216 |
| 100019-64-5 | none | none | none | C9H10N2O7FP | 308.157 | -34.083 |
| 1000017-94-6 | none | none | none | C8H5N2O2Cl | 196.593 | 2.9136 |
| 100008-36-4 | none | none | none | C17H22O2 | 258.36 | -5.6379 |
| 1000018-26-7 | none | none | none | C16H23NO3 | 277.363 | -15.052 |
| 1000160-75-7 | none | none | low | C14H17O2BS | 260.164 | -20.35 |
| 100-64-1 | high | high | none | C6H11NO | 113.159 | -6.4182 |
| 100-09-4 | none | none | none | C8H8O3 | 152.149 | -1.597 |
| 100-21-0 | high | none | high | C8H6O4 | 166.132 | -1.8442 |
| 100023-32-3 | high | high | none | CH3O4S.C20H19N2O | 303.384 | 0.7545 |
| 1000018-06-3 | none | none | none | C8H8N3Br | 226.077 | 0.34749 |
| 1000339-31-0 | none | none | high | C12H16NCl | 209.719 | 0.65299 |
| 1000017-98-0 | none | none | none | C8H4N2O2BrCl | 275.489 | -2.5326 |
| 1000-28-8 | none | none | none | C6H3OF11 | 300.067 | -44.343 |
| 1000198-76-4 | none | none | none | C11H12NF3 | 215.217 | -5.8988 |
| 1000339-55-8 | none | none | none | C9H7O2F3 | 204.147 | -12.197 |
| 1000018-25-6 | none | none | none | C13H24N2O6S | 336.408 | -32.405 |
| 1000-69-7 | high | none | low | C7H18SSn | 252.996 | -9.6969 |
| 1000018-44-9 | none | none | none | C13H16N2O5 | 280.279 | -2.3885 |
| 100004-81-7 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
| 1000160-97-3 | none | none | none | C24H28N2O3.C11H8O3 | 392.497 | 1.9926 |
| 1000018-48-3 | none | none | none | C12H15NO4S | 269.32 | 1.5148 |
| 1000068-25-6 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |
| 100027-90-5 | high | high | none | C20H26N2Cl2.HCl.HCl | 365.346 | 4.1664 |
| 1000018-52-9 | none | none | none | C11H12N2O2S2 | 268.36 | 1.3179 |
| 100004-78-2 | none | none | none | C16H11NO2 | 249.268 | -1.5746 |
| 1000269-71-5 | none | none | high | C12H18N2O2 | 222.287 | -10.925 |
| 1000-16-4 | none | none | none | C13H30NO3P | 279.359 | -34.244 |
| 100021-79-2 | none | high | high | C16H32O2.C2H8N2 | 256.428 | -25.216 |
| 100005-79-6 | none | none | none | C12H9NS | 199.276 | -2.6106 |
| 100-26-5 | none | none | none | C7H5NO4 | 167.12 | -1.5746 |
| 100004-54-4 | none | high | none | C4H8Te | 183.708 | -3.9699 |
| 100021-85-0 | none | high | high | H3O4P.C16H32O2.C2H8N2 | 256.428 | -25.216 |
| 100010-00-2 | none | none | none | C20H23NO5 | 357.405 | -3.7157 |
| 10003-95-9 | none | none | none | C10H18N2O17P4 | 562.146 | -25.989 |
| 100-12-9 | none | none | none | C8H9NO2 | 151.164 | -7.7443 |
| 1000018-24-5 | none | none | none | C12H18N4O3 | 266.3 | -0.33651 |
| 100-70-9 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 1000018-07-4 | none | none | none | C14H13N3O | 239.277 | 1.9531 |
| 100-39-0 | high | high | none | C7H7Br | 171.037 | -7.8241 |
| 100004-79-3 | none | none | none | C13H11NO2 | 213.235 | -1.5864 |
| 10001-43-1 | none | none | none | C15H18N6O2 | 314.348 | 4.1828 |
| 1000018-71-2 | none | none | high | C14H19N3O4 | 293.322 | -2.5213 |
| 100005-12-7 | none | none | low | C11H10NCl | 191.66 | 2.2675 |
| 100-69-6 | none | none | none | C7H7N | 105.14 | -4.4598 |