Chemical : (2,3,3-Trimethylcycloprop-1-en-1-yl)benzene
Casrn : 50902-98-2 |
MolName : (2,3,3-Trimethylcycloprop-1-en-1-yl)benzene |
MolecularFormula : C12H14 |
Smiles : CC1(C)C(c2ccccc2)=C1C |
InChI : InChI=1S/C12H14/c1-9-11(12(9,2)3)10-7-5-4-6-8-10/h4-8H,1-3H3 |
InChIK : PRXBXVGAWZGOTQ-UHFFFAOYSA-N |
CanonicalSyTyLFy : 42bd5b1db3bfe0ed |
TotalMolweight : 158.243 |
Molweight : 158.243 |
MonoisotopicMass : 158.10955 |
CLogP : 3.0468 |
CLogS : -2.53 |
TotalSurfaceArea : 129.87 |
Druglikeness : -2.4533 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : |
Shape Index : 0.58333 |
Molecula Flexibility : 0.37831 |
Molecular Complexity : 0.63444 |
Fragments : 1 |
Non HAtoms : 12 |
Rotatable Bond : 1 |
Rings Closures : 2 |
Small Rings : 2 |
Aromatic Rings : 1 |
Aromatic Atoms : 6 |
Sp3Atoms : 4 |
Symmetricatoms : 3 |
StereoCon : |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 100-26-5 | none | none | none | C7H5NO4 | 167.12 | -1.5746 |
| 1000-50-6 | none | none | high | C6H15ClSi | 150.724 | -84.768 |
| 100021-85-0 | none | high | high | H3O4P.C16H32O2.C2H8N2 | 256.428 | -25.216 |
| 1000339-24-1 | none | none | none | C7H4NOF | 137.113 | -7.3916 |
| 1000-69-7 | high | none | low | C7H18SSn | 252.996 | -9.6969 |
| 100-75-4 | high | high | high | C5H10N2O | 114.147 | -0.86877 |
| 1000269-68-0 | none | none | none | C14H24N4 | 248.373 | 0.99367 |
| 1000018-25-6 | none | none | none | C13H24N2O6S | 336.408 | -32.405 |
| 100010-21-7 | none | none | none | C14H21NO | 219.327 | -4.2999 |
| 100010-02-4 | none | none | none | C14H23NO | 221.343 | -6.1109 |
| 100031-76-3 | none | none | none | C30H44NO8P | 577.652 | -46.719 |
| 1000-78-8 | high | low | none | C11H24N2 | 184.326 | -10.254 |
| 100-53-8 | none | high | high | C7H8S | 124.207 | -6.3177 |
| 1000269-71-5 | none | none | high | C12H18N2O2 | 222.287 | -10.925 |
| 100-74-3 | high | none | high | C6H13NO | 115.175 | 3.7593 |
| 1000-00-6 | none | none | high | C10H26OSi2 | 218.487 | -62.76 |
| 100010-00-2 | none | none | none | C20H23NO5 | 357.405 | -3.7157 |
| 100010-99-9 | none | none | none | C11H24O2 | 188.31 | -23.185 |
| 100-25-4 | none | none | none | C6H4N2O4 | 168.108 | -7.74 |
| 1000068-25-6 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |
| 100-58-3 | none | none | none | Br.C6H5Mg | 101.411 | -2.3575 |
| 1000284-53-6 | none | none | high | C18H36O2 | 284.482 | -15.583 |
| 1000198-76-4 | none | none | none | C11H12NF3 | 215.217 | -5.8988 |
| 100021-79-2 | none | high | high | C16H32O2.C2H8N2 | 256.428 | -25.216 |
| 100-19-6 | none | none | none | C8H7NO3 | 165.148 | -7.0365 |
| 100016-73-7 | high | high | high | C6H5OCl.C10H16O.CH2O | 152.236 | -3.7075 |
| 100007-55-4 | none | none | none | C35H39O19 | 763.676 | -1.2907 |
| 1000018-10-9 | none | none | none | C7H8N2OBr2 | 295.962 | -5.2121 |
| 100021-82-7 | none | none | none | H3O4P.C18H38N2O | 298.513 | -22.282 |
| 1000018-58-5 | none | none | none | C6H4NBr2Cl | 285.366 | -3.6 |
| 1000339-22-9 | none | none | none | C8H5NO4F2 | 217.127 | -8.0943 |
| 100-13-0 | none | none | low | C8H7NO2 | 149.149 | -10.212 |
| 1000-91-5 | none | none | high | C5H14OSi | 118.251 | -35.679 |
| 100-46-9 | none | none | none | C7H9N | 107.155 | -2.0712 |
| 1000339-25-2 | none | none | none | C14H8N2OBrF | 319.133 | -1.9975 |
| 100-89-0 | none | none | low | C18H36O6B2 | 370.1 | -16.157 |
| 100027-27-8 | none | none | none | CH3I.C20H24N2 | 292.425 | 3.4994 |
| 100004-92-0 | none | none | none | C16H11NO2 | 249.268 | -1.5746 |
| 10-00-4 | none | none | none | C28H34O8 | 498.57 | -4.8409 |
| 100033-28-1 | low | none | high | C6H9N7 | 179.186 | -2.3035 |
| 100027-90-5 | high | high | none | C20H26N2Cl2.HCl.HCl | 365.346 | 4.1664 |
| 100-00-5 | none | none | none | C6H4NO2Cl | 157.556 | -7.4592 |
| 100011-00-5 | none | none | none | C15H24O2 | 236.354 | -18.044 |
| 1000-87-9 | none | none | none | C7H12 | 96.1723 | -2.6557 |
| 1000-23-3 | high | high | low | C4H6O4Cl2Sn | 307.704 | -8.6766 |
| 100-79-8 | none | low | none | C6H12O3 | 132.158 | -9.8672 |
| 1000339-34-3 | none | none | none | C11H12N3OBr | 282.14 | -5.9074 |
| 100-44-7 | high | high | none | C7H7Cl | 126.586 | -2.365 |
| 1000068-24-5 | none | none | low | C13H15NO4BCl | 295.529 | -44.638 |
| 10002-97-8 | none | none | none | C18H30O2 | 278.434 | 0.24997 |
| 100-41-4 | high | high | high | C8H10 | 106.167 | -2.68 |
| 1000018-49-4 | none | none | none | C14H19NO5S | 313.373 | 2.5797 |
| 1000-28-8 | none | none | none | C6H3OF11 | 300.067 | -44.343 |
| 1000-82-4 | low | high | high | C2H6N2O2 | 90.0816 | 0.41759 |
| 100-59-4 | none | none | none | Cl.C6H5Mg | 101.411 | -2.3575 |
| 100005-44-5 | high | none | low | C7H5O2ClS | 188.634 | -11.771 |
| 100-28-7 | high | low | low | C7H4N2O3 | 164.12 | -21.552 |
| 100031-88-7 | none | none | high | C10H30O3Si4 | 310.689 | -53.619 |
| 100-17-4 | none | none | none | C7H7NO3 | 153.137 | -7.2945 |
| 1000160-96-2 | none | none | none | C24H28N2O3.C2H4O2 | 392.497 | 1.9926 |