Chemical : (1,3,3-Trimethylbicyclo[2.2.1]heptan-2-yl)acetic acid
Casrn : 648894-38-6 |
MolName : (1,3,3-Trimethylbicyclo[2.2.1]heptan-2-yl)acetic acid |
MolecularFormula : C12H20O2 |
Smiles : CC1(C)C(CC2)CC2(C)C1CC(O)=O |
InChI : InChI=1S/C12H20O2/c1-11(2)8-4-5-12(3,7-8)9(11)6-10(13)14/h8-9H,4-7H2,1-3H3,(H,13,14) |
InChIK : GERLXFYKBCSENK-UHFFFAOYSA-N |
CanonicalSyTyLFy : 3af4bbe14213f0ee |
TotalMolweight : 196.289 |
Molweight : 196.289 |
MonoisotopicMass : 196.14633 |
CLogP : 2.3351 |
CLogS : -2.705 |
H Acceptors : 2 |
H Donors : 1 |
TotalSurfaceArea : 148.24 |
Relative PSA : 0.17634 |
PolarSurfaceArea : 37.3 |
Druglikeness : -2.4033 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : high |
Nasty Functions : |
Shape Index : 0.5 |
Molecula Flexibility : 0.3211 |
Molecular Complexity : 0.6909 |
Fragments : 1 |
Non HAtoms : 14 |
NonCHAtoms : 2 |
Electronegative Atoms : 2 |
StereoCenters : 3 |
Rotatable Bond : 2 |
Rings Closures : 2 |
Small Rings : 3 |
Sp3Atoms : 12 |
Symmetricatoms : 1 |
AcidicOxygens : 1 |
StereoCon : unknown chirality |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 1000296-70-7 | none | none | none | C19H27NO7S3 | 477.621 | 3.1322 |
| 100017-22-9 | high | high | high | C5H8O2 | 100.117 | -8.1063 |
| 100-68-5 | none | none | none | C7H8S | 124.207 | -1.735 |
| 100-70-9 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 100012-49-5 | none | none | none | C10H2O4Br4 | 505.738 | -8.4981 |
| 100005-79-6 | none | none | none | C12H9NS | 199.276 | -2.6106 |
| 100021-05-4 | none | none | none | C21H28O2 | 312.451 | 0.95307 |
| 100-29-8 | none | none | none | C8H9NO3 | 167.163 | -8.928 |
| 100-61-8 | high | none | none | C7H9N | 107.155 | -0.23765 |
| 100-73-2 | high | none | none | C6H8O2 | 112.128 | -6.3422 |
| 100-15-2 | none | high | none | C7H8N2O2 | 152.153 | -5.7806 |
| 100007-40-7 | none | none | none | C31H42N4O7 | 582.695 | -0.42167 |
| 100-86-7 | none | none | none | C10H14O | 150.22 | -2.4187 |
| 1000-40-4 | high | none | low | C10H24S2Sn | 327.143 | -7.0269 |
| 100-20-9 | high | none | low | C8H4O2Cl2 | 203.024 | -10.706 |
| 1000284-35-4 | none | none | high | C16H24O4 | 280.363 | -11.936 |
| 10-00-4 | none | none | none | C28H34O8 | 498.57 | -4.8409 |
| 100013-07-8 | none | none | none | C18H32B.Li | 259.263 | -11.013 |
| 10-35-5 | none | none | none | C4H6O2BrF | 184.992 | -23.473 |
| 1000-63-1 | none | none | high | C8H18O | 130.23 | -19.78 |
| 1000018-58-5 | none | none | none | C6H4NBr2Cl | 285.366 | -3.6 |
| 1000-77-7 | high | high | none | HCl.C6H15NO6S2 | 261.318 | 1.5333 |
| 100-09-4 | none | none | none | C8H8O3 | 152.149 | -1.597 |
| 100-49-2 | none | none | none | C7H14O | 114.187 | -9.3679 |
| 100007-87-2 | none | none | none | C16H9N2OBr | 325.164 | 0.88714 |
| 100010-21-7 | none | none | none | C14H21NO | 219.327 | -4.2999 |
| 1000-43-7 | high | high | high | C8H18Cl2Si | 213.223 | -31.848 |
| 100018-96-0 | high | high | none | C20H39O2I | 438.428 | -31.232 |
| 1000339-29-6 | none | none | none | C14H15N2OBr | 307.19 | -5.8756 |
| 100-28-7 | high | low | low | C7H4N2O3 | 164.12 | -21.552 |
| 100020-34-6 | none | none | none | C13H18S2 | 238.418 | -0.23079 |
| 1000-36-8 | none | none | none | C11H25O3P | 236.29 | -27.011 |
| 1000-58-4 | high | high | high | C4H8Cl4Si | 226.006 | -54.611 |
| 100-41-4 | high | high | high | C8H10 | 106.167 | -2.68 |
| 10003-94-8 | none | none | none | C9H16N2O18P4 | 564.118 | -31.509 |
| 100-97-0 | high | high | high | C6H12N4 | 140.189 | 1.5849 |
| 100-44-7 | high | high | none | C7H7Cl | 126.586 | -2.365 |
| 100-16-3 | low | high | none | C6H7N3O2 | 153.141 | -9.8627 |
| 100021-82-7 | none | none | none | H3O4P.C18H38N2O | 298.513 | -22.282 |
| 100-23-2 | none | high | none | C8H10N2O2 | 166.179 | -5.0759 |
| 10002-37-6 | none | none | none | C9H16N2O | 168.239 | -3.8085 |
| 100-52-7 | high | high | high | C7H6O | 106.124 | -4.225 |
| 100004-93-1 | none | high | none | C16H11NO2 | 249.268 | -1.5746 |
| 100-38-9 | none | none | high | C6H15NS | 133.258 | 0.17671 |
| 1000018-50-7 | none | none | none | C13H16N2O4 | 264.28 | -7.3568 |
| 1000018-59-6 | none | none | low | C10H15O2BrS | 279.197 | -14.078 |
| 100-57-2 | high | low | low | C6H6OHg | 294.703 | -2.3891 |
| 100-71-0 | none | none | none | C7H9N | 107.155 | -2.2725 |
| 100-82-3 | none | none | none | C7H8NF | 125.146 | -3.4112 |
| 1000-56-2 | none | none | none | C3H7O4S.Na | 139.151 | -6.9141 |
| 1000339-51-4 | none | none | none | C7H4NO4F | 185.11 | -8.2861 |
| 1000-30-2 | none | none | high | C9H16O | 140.225 | -7.4662 |
| 100-99-2 | none | none | low | C12H27Al | 198.328 | -22.009 |
| 100021-85-0 | none | high | high | H3O4P.C16H32O2.C2H8N2 | 256.428 | -25.216 |
| 1000269-51-1 | none | none | none | C13H12NO4B | 257.052 | -12.285 |
| 1000018-23-4 | none | none | none | C12H17N3O3 | 251.285 | 2.8124 |
| 100019-40-7 | none | none | none | C14H15NO3 | 245.277 | -1.947 |
| 100027-33-6 | none | none | none | I.C21H27N2O | 323.458 | 3.6949 |
| 1000-22-2 | low | high | low | C6H14O2FPS | 200.213 | -11.052 |
| 10001-46-4 | none | none | none | C9H11N3O3 | 209.204 | 1.9565 |