Chemical : (2,2,4,6-Tetramethyl-2,3-dihydro-1H-inden-5-yl)acetic acid
Casrn : 160669-42-1 |
MolName : (2,2,4,6-Tetramethyl-2,3-dihydro-1H-inden-5-yl)acetic acid |
MolecularFormula : C15H20O2 |
Smiles : CC(C)(C1)Cc2c1cc(C)c(CC(O)=O)c2C |
InChI : InChI=1S/C15H20O2/c1-9-5-11-7-15(3,4)8-13(11)10(2)12(9)6-14(16)17/h5H,6-8H2,1-4H3,(H,16,17) |
InChIK : RUKJTIXKKLTWQD-UHFFFAOYSA-N |
CanonicalSyTyLFy : 2fb5faf6c9438b92 |
TotalMolweight : 232.322 |
Molweight : 232.322 |
MonoisotopicMass : 232.14633 |
CLogP : 3.2462 |
CLogS : -3.441 |
H Acceptors : 2 |
H Donors : 1 |
TotalSurfaceArea : 184.59 |
Relative PSA : 0.14161 |
PolarSurfaceArea : 37.3 |
Druglikeness : -2.3213 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : |
Shape Index : 0.52941 |
Molecula Flexibility : 0.3446 |
Molecular Complexity : 0.79048 |
Fragments : 1 |
Non HAtoms : 17 |
NonCHAtoms : 2 |
Electronegative Atoms : 2 |
Rotatable Bond : 2 |
Rings Closures : 2 |
Small Rings : 2 |
Aromatic Rings : 1 |
Aromatic Atoms : 6 |
Sp3Atoms : 9 |
Symmetricatoms : 1 |
AcidicOxygens : 1 |
StereoCon : |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 1000269-51-1 | none | none | none | C13H12NO4B | 257.052 | -12.285 |
| 1000025-92-2 | none | none | none | C20H16N2O2 | 316.359 | -6.3825 |
| 100021-81-6 | none | none | none | H3O4P.C20H42N2O | 326.566 | -22.282 |
| 100013-07-8 | none | none | none | C18H32B.Li | 259.263 | -11.013 |
| 100023-32-3 | high | high | none | CH3O4S.C20H19N2O | 303.384 | 0.7545 |
| 100-28-7 | high | low | low | C7H4N2O3 | 164.12 | -21.552 |
| 100012-49-5 | none | none | none | C10H2O4Br4 | 505.738 | -8.4981 |
| 10000-42-7 | high | high | low | C20H18N4O3 | 362.388 | -5.7793 |
| 100-68-5 | none | none | none | C7H8S | 124.207 | -1.735 |
| 1000-78-8 | high | low | none | C11H24N2 | 184.326 | -10.254 |
| 100-93-6 | high | high | high | C19H18N2O2S | 338.43 | -12.848 |
| 100008-36-4 | none | none | none | C17H22O2 | 258.36 | -5.6379 |
| 100-62-9 | low | none | none | C7H7N | 105.14 | -1.1924 |
| 1000296-71-8 | none | none | high | C19H27NO8S3 | 493.62 | -2.9952 |
| 1000-77-7 | high | high | none | HCl.C6H15NO6S2 | 261.318 | 1.5333 |
| 100001-06-7 | none | none | none | I.C20H28NO | 298.448 | -2.3411 |
| 1000-82-4 | low | high | high | C2H6N2O2 | 90.0816 | 0.41759 |
| 1000-41-5 | none | none | low | C10H18O | 154.252 | -9.05 |
| 1000339-26-3 | none | none | none | C14H7N2OBrCl2 | 370.033 | -0.59356 |
| 100007-55-4 | none | none | none | C35H39O19 | 763.676 | -1.2907 |
| 1000-70-0 | none | low | high | C7H18N2Si2 | 186.406 | -43.673 |
| 100027-33-6 | none | none | none | I.C21H27N2O | 323.458 | 3.6949 |
| 1000-22-2 | low | high | low | C6H14O2FPS | 200.213 | -11.052 |
| 100-53-8 | none | high | high | C7H8S | 124.207 | -6.3177 |
| 100-22-1 | high | high | none | C10H16N2 | 164.251 | 0.40939 |
| 10003-73-3 | none | none | none | HCl.C7H10N2 | 122.17 | -2.0712 |
| 1000279-69-5 | none | none | none | C20H19N2O3ClS | 402.901 | 5.7907 |
| 100-09-4 | none | none | none | C8H8O3 | 152.149 | -1.597 |
| 100004-81-7 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
| 1000-30-2 | none | none | high | C9H16O | 140.225 | -7.4662 |
| 1000160-96-2 | none | none | none | C24H28N2O3.C2H4O2 | 392.497 | 1.9926 |
| 100-11-8 | low | high | none | C7H6NO2Br | 216.034 | -13.162 |
| 100-71-0 | none | none | none | C7H9N | 107.155 | -2.2725 |
| 100-64-1 | high | high | none | C6H11NO | 113.159 | -6.4182 |
| 1000339-13-8 | low | none | low | C7H10NO4ClS | 239.678 | -21.883 |
| 1000-40-4 | high | none | low | C10H24S2Sn | 327.143 | -7.0269 |
| 100018-96-0 | high | high | none | C20H39O2I | 438.428 | -31.232 |
| 100033-59-8 | none | none | none | C8H16N2 | 140.229 | 0.9406 |
| 100-94-7 | none | none | none | Cl.C16H20N | 226.342 | -1.9788 |
| 100021-46-3 | none | none | none | C9H11NO2 | 165.191 | -3.1955 |
| 10001-43-1 | none | none | none | C15H18N6O2 | 314.348 | 4.1828 |
| 10003-69-7 | none | none | none | C10H14O8S4 | 390.477 | 0.2775 |
| 100009-99-2 | low | high | none | C21H25NO4 | 355.433 | 2.9337 |
| 100-54-9 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 100-73-2 | high | none | none | C6H8O2 | 112.128 | -6.3422 |
| 100-38-9 | none | none | high | C6H15NS | 133.258 | 0.17671 |
| 10000-20-1 | none | low | high | C12H32N2Si2 | 260.572 | -64.51 |
| 100007-67-8 | high | none | low | C5H7OClF2 | 156.559 | -12.702 |
| 100-48-1 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 100-14-1 | high | high | low | C7H6NO2Cl | 171.583 | -7.5061 |
| 1000-83-5 | low | high | high | C2H6N2OS | 106.149 | -2.264 |
| 1000198-76-4 | none | none | none | C11H12NF3 | 215.217 | -5.8988 |
| 100-79-8 | none | low | none | C6H12O3 | 132.158 | -9.8672 |
| 100021-82-7 | none | none | none | H3O4P.C18H38N2O | 298.513 | -22.282 |
| 100-05-0 | none | none | none | Cl.C6H4N3O2 | 150.117 | -9.1371 |
| 100010-00-2 | none | none | none | C20H23NO5 | 357.405 | -3.7157 |
| 10-18-2004 | none | none | none | C6H8OS2 | 160.261 | -3.1913 |
| 1000-56-2 | none | none | none | C3H7O4S.Na | 139.151 | -6.9141 |
| 10002-37-6 | none | none | none | C9H16N2O | 168.239 | -3.8085 |
| 100-27-6 | low | none | none | C8H9NO3 | 167.163 | -9.2735 |