Chemical : (2-Methylbut-3-en-2-yl)benzene
Casrn : 18321-36-3 |
MolName : (2-Methylbut-3-en-2-yl)benzene |
MolecularFormula : C11H14 |
Smiles : CC(C)(C=C)c1ccccc1 |
InChI : InChI=1S/C11H14/c1-4-11(2,3)10-8-6-5-7-9-10/h4-9H,1H2,2-3H3 |
InChIK : DKOQCZJPMFXMKH-UHFFFAOYSA-N |
CanonicalSyTyLFy : d7d951a52ec56d78 |
TotalMolweight : 146.232 |
Molweight : 146.232 |
MonoisotopicMass : 146.10955 |
CLogP : 3.5104 |
CLogS : -2.985 |
TotalSurfaceArea : 132.73 |
Druglikeness : -7.3692 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : |
Shape Index : 0.63636 |
Molecula Flexibility : 0.60836 |
Molecular Complexity : 0.59915 |
Fragments : 1 |
Non HAtoms : 11 |
Rotatable Bond : 2 |
Rings Closures : 1 |
Small Rings : 1 |
Aromatic Rings : 1 |
Aromatic Atoms : 6 |
Sp3Atoms : 3 |
Symmetricatoms : 3 |
StereoCon : |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 1000279-69-5 | none | none | none | C20H19N2O3ClS | 402.901 | 5.7907 |
| 1000304-40-4 | none | none | none | C11H17NO | 179.262 | 2.2651 |
| 100-34-5 | none | none | none | Cl.C6H5N2 | 105.12 | -4.365 |
| 100004-92-0 | none | none | none | C16H11NO2 | 249.268 | -1.5746 |
| 100-39-0 | high | high | none | C7H7Br | 171.037 | -7.8241 |
| 100-32-3 | none | none | none | C12H8N2O4S2 | 308.338 | -7.3436 |
| 100-54-9 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 100-66-3 | high | none | high | C7H8O | 108.14 | -2.0846 |
| 100-46-9 | none | none | none | C7H9N | 107.155 | -2.0712 |
| 100020-83-5 | none | none | low | C7H11O3B | 153.972 | -20.814 |
| 100021-46-3 | none | none | none | C9H11NO2 | 165.191 | -3.1955 |
| 100011-00-5 | none | none | none | C15H24O2 | 236.354 | -18.044 |
| 10-35-5 | none | none | none | C4H6O2BrF | 184.992 | -23.473 |
| 1000160-75-7 | none | none | low | C14H17O2BS | 260.164 | -20.35 |
| 1000160-96-2 | none | none | none | C24H28N2O3.C2H4O2 | 392.497 | 1.9926 |
| 100027-27-8 | none | none | none | CH3I.C20H24N2 | 292.425 | 3.4994 |
| 1000018-50-7 | none | none | none | C13H16N2O4 | 264.28 | -7.3568 |
| 1000017-97-9 | none | none | none | C10H11N3O2 | 205.216 | -1.3937 |
| 10000-51-8 | none | none | none | C14H15NO3 | 245.277 | 0.10503 |
| 1000068-24-5 | none | none | low | C13H15NO4BCl | 295.529 | -44.638 |
| 100-67-4 | none | none | none | K.C6H5O | 93.1047 | -2.2548 |
| 100-29-8 | none | none | none | C8H9NO3 | 167.163 | -8.928 |
| 100018-96-0 | high | high | none | C20H39O2I | 438.428 | -31.232 |
| 10001-46-4 | none | none | none | C9H11N3O3 | 209.204 | 1.9565 |
| 100005-44-5 | high | none | low | C7H5O2ClS | 188.634 | -11.771 |
| 100-23-2 | none | high | none | C8H10N2O2 | 166.179 | -5.0759 |
| 100002-29-7 | none | none | none | C12H18N2O3 | 238.286 | 2.8956 |
| 1000-00-6 | none | none | high | C10H26OSi2 | 218.487 | -62.76 |
| 1000018-71-2 | none | none | high | C14H19N3O4 | 293.322 | -2.5213 |
| 1000198-76-4 | none | none | none | C11H12NF3 | 215.217 | -5.8988 |
| 1000160-97-3 | none | none | none | C24H28N2O3.C11H8O3 | 392.497 | 1.9926 |
| 1000-69-7 | high | none | low | C7H18SSn | 252.996 | -9.6969 |
| 1000000-13-4 | high | high | high | C21H28O12 | 472.441 | -0.17986 |
| 1000-87-9 | none | none | none | C7H12 | 96.1723 | -2.6557 |
| 100032-79-9 | none | high | none | C6H6N3O2Br.HCl | 232.037 | -11.653 |
| 10002-97-8 | none | none | none | C18H30O2 | 278.434 | 0.24997 |
| 1000-58-4 | high | high | high | C4H8Cl4Si | 226.006 | -54.611 |
| 100010-99-9 | none | none | none | C11H24O2 | 188.31 | -23.185 |
| 100-45-8 | none | none | high | C7H9N | 107.155 | -10.018 |
| 1000-43-7 | high | high | high | C8H18Cl2Si | 213.223 | -31.848 |
| 1000018-56-3 | none | none | none | C7H4N3O2Br | 242.032 | -0.39052 |
| 100007-57-6 | none | none | none | C72H113N19O24S6 | 1821.19 | -13.821 |
| 100-21-0 | high | none | high | C8H6O4 | 166.132 | -1.8442 |
| 100031-88-7 | none | none | high | C10H30O3Si4 | 310.689 | -53.619 |
| 100-09-4 | none | none | none | C8H8O3 | 152.149 | -1.597 |
| 1000018-22-3 | none | none | none | C16H22N3O4Br | 400.272 | -33.051 |
| 1000018-07-4 | none | none | none | C14H13N3O | 239.277 | 1.9531 |
| 10003-94-8 | none | none | none | C9H16N2O18P4 | 564.118 | -31.509 |
| 1000018-70-1 | none | none | none | C15H18N2O6 | 322.316 | -6.5762 |
| 1000017-98-0 | none | none | none | C8H4N2O2BrCl | 275.489 | -2.5326 |
| 100-73-2 | high | none | none | C6H8O2 | 112.128 | -6.3422 |
| 1000-41-5 | none | none | low | C10H18O | 154.252 | -9.05 |
| 1000289-40-6 | none | none | none | C7H4N2Br2S | 307.997 | -2.2608 |
| 1000-78-8 | high | low | none | C11H24N2 | 184.326 | -10.254 |
| 100007-55-4 | none | none | none | C35H39O19 | 763.676 | -1.2907 |
| 1000018-23-4 | none | none | none | C12H17N3O3 | 251.285 | 2.8124 |
| 100021-05-4 | none | none | none | C21H28O2 | 312.451 | 0.95307 |
| 10002-30-9 | none | none | none | C12H9NOS | 215.275 | 0.083087 |
| 10001-30-6 | none | none | none | C17H14O4 | 282.294 | -0.8408 |
| 100008-36-4 | none | none | none | C17H22O2 | 258.36 | -5.6379 |