Chemical : (2-Azabicyclo[2.2.1]heptan-2-yl)acetic acid
Casrn : 933690-44-9 |
MolName : (2-Azabicyclo[2.2.1]heptan-2-yl)acetic acid |
MolecularFormula : C8H13NO2 |
Smiles : OC(CN1C(CC2)CC2C1)=O |
InChI : InChI=1S/C8H13NO2/c10-8(11)5-9-4-6-1-2-7(9)3-6/h6-7H,1-5H2,(H,10,11) |
InChIK : UUDNITWWYBIYOX-UHFFFAOYSA-N |
CanonicalSyTyLFy : eb84316f94a3f9cd |
TotalMolweight : 155.196 |
Molweight : 155.196 |
MonoisotopicMass : 155.094629 |
CLogP : -0.8403 |
CLogS : -0.892 |
H Acceptors : 3 |
H Donors : 1 |
TotalSurfaceArea : 114.7 |
Relative PSA : 0.25885 |
PolarSurfaceArea : 40.54 |
Druglikeness : -3.7135 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : |
Shape Index : 0.63636 |
Molecula Flexibility : 0.40826 |
Molecular Complexity : 0.64864 |
Fragments : 1 |
Non HAtoms : 11 |
NonCHAtoms : 3 |
Electronegative Atoms : 3 |
StereoCenters : 2 |
Rotatable Bond : 2 |
Rings Closures : 2 |
Small Rings : 3 |
Sp3Atoms : 9 |
Amines : 1 |
AlkylAmines : 1 |
BasicNitrogens : 1 |
AcidicOxygens : 1 |
StereoCon : unknown chirality |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 100027-33-6 | none | none | none | I.C21H27N2O | 323.458 | 3.6949 |
| 100-58-3 | none | none | none | Br.C6H5Mg | 101.411 | -2.3575 |
| 100-12-9 | none | none | none | C8H9NO2 | 151.164 | -7.7443 |
| 100031-88-7 | none | none | high | C10H30O3Si4 | 310.689 | -53.619 |
| 1000339-30-9 | none | none | none | C8H10N3Cl | 183.641 | 2.1 |
| 100-68-5 | none | none | none | C7H8S | 124.207 | -1.735 |
| 100-93-6 | high | high | high | C19H18N2O2S | 338.43 | -12.848 |
| 100005-12-7 | none | none | low | C11H10NCl | 191.66 | 2.2675 |
| 100004-79-3 | none | none | none | C13H11NO2 | 213.235 | -1.5864 |
| 100-61-8 | high | none | none | C7H9N | 107.155 | -0.23765 |
| 100-14-1 | high | high | low | C7H6NO2Cl | 171.583 | -7.5061 |
| 100009-23-2 | none | none | high | C17H22 | 226.362 | -9.7346 |
| 100033-12-3 | none | none | none | C11H10N3O2Br | 296.123 | -13.354 |
| 100-96-9 | high | none | none | C7H10N2O | 138.169 | -1.7412 |
| 100-07-2 | high | high | low | C8H7O2Cl | 170.595 | -10.49 |
| 10002-37-6 | none | none | none | C9H16N2O | 168.239 | -3.8085 |
| 1000068-42-7 | none | none | none | C10H11NO3BrFS | 324.169 | -2.2263 |
| 100010-99-9 | none | none | none | C11H24O2 | 188.31 | -23.185 |
| 1000018-56-3 | none | none | none | C7H4N3O2Br | 242.032 | -0.39052 |
| 1000339-26-3 | none | none | none | C14H7N2OBrCl2 | 370.033 | -0.59356 |
| 100-34-5 | none | none | none | Cl.C6H5N2 | 105.12 | -4.365 |
| 1000284-53-6 | none | none | high | C18H36O2 | 284.482 | -15.583 |
| 1000269-67-9 | none | none | none | C13H22N4 | 234.346 | 0.99367 |
| 100-05-0 | none | none | none | Cl.C6H4N3O2 | 150.117 | -9.1371 |
| 1000-56-2 | none | none | none | C3H7O4S.Na | 139.151 | -6.9141 |
| 100005-79-6 | none | none | none | C12H9NS | 199.276 | -2.6106 |
| 1000-28-8 | none | none | none | C6H3OF11 | 300.067 | -44.343 |
| 100-71-0 | none | none | none | C7H9N | 107.155 | -2.2725 |
| 1000152-84-0 | none | none | none | C6H2NBr2F3 | 304.891 | -10.75 |
| 100017-22-9 | high | high | high | C5H8O2 | 100.117 | -8.1063 |
| 100021-46-3 | none | none | none | C9H11NO2 | 165.191 | -3.1955 |
| 100-23-2 | none | high | none | C8H10N2O2 | 166.179 | -5.0759 |
| 100003-85-8 | high | high | none | C13H8N2OCl2S | 311.192 | 1.0858 |
| 100-56-1 | high | low | low | C6H5ClHg | 313.149 | -2.3575 |
| 100-82-3 | none | none | none | C7H8NF | 125.146 | -3.4112 |
| 100-70-9 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 100-86-7 | none | none | none | C10H14O | 150.22 | -2.4187 |
| 1000-69-7 | high | none | low | C7H18SSn | 252.996 | -9.6969 |
| 017257-81-7 | none | none | none | C6H10O2 | 114.143 | 0.9106 |
| 100-73-2 | high | none | none | C6H8O2 | 112.128 | -6.3422 |
| 100012-49-5 | none | none | none | C10H2O4Br4 | 505.738 | -8.4981 |
| 100027-27-8 | none | none | none | CH3I.C20H24N2 | 292.425 | 3.4994 |
| 1000058-38-7 | none | none | none | C11H12N2O2 | 204.228 | -4.6529 |
| 100011-01-6 | none | none | none | C9H18O2 | 158.24 | -2.3462 |
| 1000279-69-5 | none | none | none | C20H19N2O3ClS | 402.901 | 5.7907 |
| 100008-84-2 | none | none | none | C22H14N2O2 | 338.365 | 3.1859 |
| 100007-57-6 | none | none | none | C72H113N19O24S6 | 1821.19 | -13.821 |
| 100010-21-7 | none | none | none | C14H21NO | 219.327 | -4.2999 |
| 100-47-0 | high | none | high | C7H5N | 103.124 | -6.0498 |
| 1000-30-2 | none | none | high | C9H16O | 140.225 | -7.4662 |
| 1000339-51-4 | none | none | none | C7H4NO4F | 185.11 | -8.2861 |
| 1000-82-4 | low | high | high | C2H6N2O2 | 90.0816 | 0.41759 |
| 1000018-26-7 | none | none | none | C16H23NO3 | 277.363 | -15.052 |
| 1000160-75-7 | none | none | low | C14H17O2BS | 260.164 | -20.35 |
| 100-39-0 | high | high | none | C7H7Br | 171.037 | -7.8241 |
| 10001-46-4 | none | none | none | C9H11N3O3 | 209.204 | 1.9565 |
| 100009-88-9 | none | none | none | C18H45N7 | 359.604 | -4.1108 |
| 100004-78-2 | none | none | none | C16H11NO2 | 249.268 | -1.5746 |
| 100012-67-7 | high | high | high | C12H12O5 | 236.222 | -19.846 |
| 100-29-8 | none | none | none | C8H9NO3 | 167.163 | -8.928 |