Chemical : (2,4-Dimethylcyclopenta-1,3-dien-1-yl)benzene
Casrn : 171915-79-0 |
MolName : (2,4-Dimethylcyclopenta-1,3-dien-1-yl)benzene |
MolecularFormula : C13H14 |
Smiles : CC(C1)=CC(C)=C1c1ccccc1 |
InChI : InChI=1S/C13H14/c1-10-8-11(2)13(9-10)12-6-4-3-5-7-12/h3-8H,9H2,1-2H3 |
InChIK : RYLQLPGAYHJFRF-UHFFFAOYSA-N |
CanonicalSyTyLFy : ba4cdc237104d9d2 |
TotalMolweight : 170.254 |
Molweight : 170.254 |
MonoisotopicMass : 170.10955 |
CLogP : 3.2948 |
CLogS : -2.629 |
TotalSurfaceArea : 145.67 |
Druglikeness : -0.33545 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : high |
Irritant : none |
Nasty Functions : |
Shape Index : 0.61538 |
Molecula Flexibility : 0.41657 |
Molecular Complexity : 0.61868 |
Fragments : 1 |
Non HAtoms : 13 |
Rotatable Bond : 1 |
Rings Closures : 2 |
Small Rings : 2 |
Aromatic Rings : 1 |
Aromatic Atoms : 6 |
Sp3Atoms : 3 |
Symmetricatoms : 2 |
StereoCon : |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 1000-69-7 | high | none | low | C7H18SSn | 252.996 | -9.6969 |
| 100004-79-3 | none | none | none | C13H11NO2 | 213.235 | -1.5864 |
| 100-71-0 | none | none | none | C7H9N | 107.155 | -2.2725 |
| 100009-01-6 | none | none | none | C15H13N3O3 | 283.286 | -2.3895 |
| 10-18-2004 | none | none | none | C6H8OS2 | 160.261 | -3.1913 |
| 1000339-51-4 | none | none | none | C7H4NO4F | 185.11 | -8.2861 |
| 1000-78-8 | high | low | none | C11H24N2 | 184.326 | -10.254 |
| 100-28-7 | high | low | low | C7H4N2O3 | 164.12 | -21.552 |
| 10001-51-1 | none | none | none | C9H18N2O | 170.255 | 5.9677 |
| 1000120-98-8 | high | none | high | C230H305N67O122P19S19 | 7158.06 | -20.81 |
| 100-41-4 | high | high | high | C8H10 | 106.167 | -2.68 |
| 1000-87-9 | none | none | none | C7H12 | 96.1723 | -2.6557 |
| 10001-43-1 | none | none | none | C15H18N6O2 | 314.348 | 4.1828 |
| 100020-83-5 | none | none | low | C7H11O3B | 153.972 | -20.814 |
| 1000-46-0 | none | none | none | C7H18Ge | 174.83 | -4.6976 |
| 1000-00-6 | none | none | high | C10H26OSi2 | 218.487 | -62.76 |
| 100-06-1 | none | none | none | C9H10O2 | 150.176 | -1.6836 |
| 1000269-71-5 | none | none | high | C12H18N2O2 | 222.287 | -10.925 |
| 100-01-6 | none | none | none | C6H6N2O2 | 138.126 | -7.2389 |
| 100022-13-7 | none | none | none | HCl.C20H21NO4 | 339.39 | 2.3133 |
| 10000-20-1 | none | low | high | C12H32N2Si2 | 260.572 | -64.51 |
| 100-50-5 | none | none | high | C7H10O | 110.155 | -9.6048 |
| 100010-21-7 | none | none | none | C14H21NO | 219.327 | -4.2999 |
| 100012-67-7 | high | high | high | C12H12O5 | 236.222 | -19.846 |
| 1000025-93-3 | none | none | none | C20H17NO4 | 335.358 | -1.6731 |
| 100010-02-4 | none | none | none | C14H23NO | 221.343 | -6.1109 |
| 100031-76-3 | none | none | none | C30H44NO8P | 577.652 | -46.719 |
| 1000018-48-3 | none | none | none | C12H15NO4S | 269.32 | 1.5148 |
| 1000018-10-9 | none | none | none | C7H8N2OBr2 | 295.962 | -5.2121 |
| 100-05-0 | none | none | none | Cl.C6H4N3O2 | 150.117 | -9.1371 |
| 100028-43-1 | none | none | none | Br.C21H35N2 | 315.523 | -2.5218 |
| 1000018-71-2 | none | none | high | C14H19N3O4 | 293.322 | -2.5213 |
| 1000018-07-4 | none | none | none | C14H13N3O | 239.277 | 1.9531 |
| 100023-32-3 | high | high | none | CH3O4S.C20H19N2O | 303.384 | 0.7545 |
| 100-29-8 | none | none | none | C8H9NO3 | 167.163 | -8.928 |
| 1000160-96-2 | none | none | none | C24H28N2O3.C2H4O2 | 392.497 | 1.9926 |
| 100-77-6 | none | none | none | C6H4N2Cl.Cl | 139.565 | -4.1248 |
| 10003-69-7 | none | none | none | C10H14O8S4 | 390.477 | 0.2775 |
| 100010-00-2 | none | none | none | C20H23NO5 | 357.405 | -3.7157 |
| 100016-58-8 | none | high | none | C19H19NO5 | 341.362 | 1.8385 |
| 100004-54-4 | none | high | none | C4H8Te | 183.708 | -3.9699 |
| 100004-93-1 | none | high | none | C16H11NO2 | 249.268 | -1.5746 |
| 1000-84-6 | none | none | high | C4H9NO | 87.1215 | -6.3779 |
| 100010-99-9 | none | none | none | C11H24O2 | 188.31 | -23.185 |
| 100-51-6 | high | high | high | C7H8O | 108.14 | -2.2456 |
| 100018-96-0 | high | high | none | C20H39O2I | 438.428 | -31.232 |
| 1000284-53-6 | none | none | high | C18H36O2 | 284.482 | -15.583 |
| 1000018-06-3 | none | none | none | C8H8N3Br | 226.077 | 0.34749 |
| 1000339-52-5 | none | none | none | C7H3N2O2F | 166.111 | -12.761 |
| 10001-08-8 | none | none | high | C11H22N2O | 198.309 | -3.1037 |
| 1000339-26-3 | none | none | none | C14H7N2OBrCl2 | 370.033 | -0.59356 |
| 1000-68-6 | none | none | none | C3H9NO3S2 | 171.24 | -3.0843 |
| 1000000-13-4 | high | high | high | C21H28O12 | 472.441 | -0.17986 |
| 1000018-13-2 | none | none | none | C11H14NO2Br | 272.141 | -5.4951 |
| 1000-22-2 | low | high | low | C6H14O2FPS | 200.213 | -11.052 |
| 1000068-23-4 | none | low | none | C14H18NO5B | 291.11 | -44.603 |
| 10001-82-8 | none | none | none | C24H26N4O5S | 482.559 | 9.4242 |
| 100-66-3 | high | none | high | C7H8O | 108.14 | -2.0846 |
| 1000-05-1 | none | none | high | C8H26O3Si4 | 282.635 | -83.299 |
| 100008-90-0 | none | none | none | C12H11N3O3 | 245.237 | -1.9187 |