Chemical : (2E)-3-Phenylprop-2-en-1-yl propanoate
Casrn : 78761-38-3 |
MolName : (2E)-3-Phenylprop-2-en-1-yl propanoate |
MolecularFormula : C12H14O2 |
Smiles : CCC(OC/C=C/c1ccccc1)=O |
InChI : InChI=1S/C12H14O2/c1-2-12(13)14-10-6-9-11-7-4-3-5-8-11/h3-9H,2,10H2,1H3 |
InChIK : KGDJMNKPBUNHGY-UHFFFAOYSA-N |
CanonicalSyTyLFy : 2eb978d5fc6c5b3 |
TotalMolweight : 190.241 |
Molweight : 190.241 |
MonoisotopicMass : 190.09938 |
CLogP : 2.7625 |
CLogS : -2.697 |
H Acceptors : 2 |
TotalSurfaceArea : 167.29 |
Relative PSA : 0.13772 |
PolarSurfaceArea : 26.3 |
Druglikeness : 0.63902 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : high |
Nasty Functions : |
Shape Index : 0.78571 |
Molecula Flexibility : 0.52772 |
Molecular Complexity : 0.39608 |
Fragments : 1 |
Non HAtoms : 14 |
NonCHAtoms : 2 |
Electronegative Atoms : 2 |
Rotatable Bond : 5 |
Rings Closures : 1 |
Small Rings : 1 |
Aromatic Rings : 1 |
Aromatic Atoms : 6 |
Sp3Atoms : 4 |
Symmetricatoms : 2 |
StereoCon : |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 10003-73-3 | none | none | none | HCl.C7H10N2 | 122.17 | -2.0712 |
| 100-56-1 | high | low | low | C6H5ClHg | 313.149 | -2.3575 |
| 100002-29-7 | none | none | none | C12H18N2O3 | 238.286 | 2.8956 |
| 1000339-31-0 | none | none | high | C12H16NCl | 209.719 | 0.65299 |
| 100-65-2 | high | none | none | C6H7NO | 109.128 | -1.548 |
| 1000339-33-2 | none | none | none | C10H11NClF | 199.655 | 0.76 |
| 1000-41-5 | none | none | low | C10H18O | 154.252 | -9.05 |
| 100005-68-3 | none | none | none | C13H12O4 | 232.234 | -4.9451 |
| 100033-12-3 | none | none | none | C11H10N3O2Br | 296.123 | -13.354 |
| 100020-83-5 | none | none | low | C7H11O3B | 153.972 | -20.814 |
| 100012-49-5 | none | none | none | C10H2O4Br4 | 505.738 | -8.4981 |
| 100-15-2 | none | high | none | C7H8N2O2 | 152.153 | -5.7806 |
| 100004-93-1 | none | high | none | C16H11NO2 | 249.268 | -1.5746 |
| 100-18-5 | none | none | none | C12H18 | 162.275 | -2.5088 |
| 100005-01-4 | none | none | high | C8H21BrSSi2 | 285.397 | -52.815 |
| 100-64-1 | high | high | none | C6H11NO | 113.159 | -6.4182 |
| 1000018-56-3 | none | none | none | C7H4N3O2Br | 242.032 | -0.39052 |
| 100-52-7 | high | high | high | C7H6O | 106.124 | -4.225 |
| 1000-28-8 | none | none | none | C6H3OF11 | 300.067 | -44.343 |
| 10-35-5 | none | none | none | C4H6O2BrF | 184.992 | -23.473 |
| 1000068-24-5 | none | none | low | C13H15NO4BCl | 295.529 | -44.638 |
| 1000171-05-0 | none | none | none | C27H37O3P | 440.562 | -24.592 |
| 1000198-76-4 | none | none | none | C11H12NF3 | 215.217 | -5.8988 |
| 1000166-63-1 | none | high | none | C20H23N8O2Br | 487.361 | -0.90793 |
| 100027-27-8 | none | none | none | CH3I.C20H24N2 | 292.425 | 3.4994 |
| 100-73-2 | high | none | none | C6H8O2 | 112.128 | -6.3422 |
| 1000269-71-5 | none | none | high | C12H18N2O2 | 222.287 | -10.925 |
| 100-79-8 | none | low | none | C6H12O3 | 132.158 | -9.8672 |
| 100027-33-6 | none | none | none | I.C21H27N2O | 323.458 | 3.6949 |
| 10001-08-8 | none | none | high | C11H22N2O | 198.309 | -3.1037 |
| 100-40-3 | none | none | high | C8H12 | 108.183 | -9.1684 |
| 1000339-24-1 | none | none | none | C7H4NOF | 137.113 | -7.3916 |
| 1000284-35-4 | none | none | high | C16H24O4 | 280.363 | -11.936 |
| 10-31-2001 | none | none | none | C21H28NO6P | 421.428 | -10.542 |
| 100-16-3 | low | high | none | C6H7N3O2 | 153.141 | -9.8627 |
| 1000304-40-4 | none | none | none | C11H17NO | 179.262 | 2.2651 |
| 100-58-3 | none | none | none | Br.C6H5Mg | 101.411 | -2.3575 |
| 1000-67-5 | none | none | high | C4H9O4S.Na | 153.177 | -10.412 |
| 10000-20-1 | none | low | high | C12H32N2Si2 | 260.572 | -64.51 |
| 100004-81-7 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
| 100-95-8 | none | none | none | Cl.C23H41N2O | 361.592 | -17.647 |
| 1000018-39-2 | high | high | low | C13H20N2O2S | 268.38 | 1.9315 |
| 1000152-84-0 | none | none | none | C6H2NBr2F3 | 304.891 | -10.75 |
| 10001-30-6 | none | none | none | C17H14O4 | 282.294 | -0.8408 |
| 100021-82-7 | none | none | none | H3O4P.C18H38N2O | 298.513 | -22.282 |
| 100-25-4 | none | none | none | C6H4N2O4 | 168.108 | -7.74 |
| 100-26-5 | none | none | none | C7H5NO4 | 167.12 | -1.5746 |
| 1000018-58-5 | none | none | none | C6H4NBr2Cl | 285.366 | -3.6 |
| 100-28-7 | high | low | low | C7H4N2O3 | 164.12 | -21.552 |
| 1000025-59-1 | none | none | none | C14H11O3Cl | 262.691 | -1.449 |
| 100-87-8 | none | none | none | C7H8O3S | 172.204 | -10.732 |
| 100-47-0 | high | none | high | C7H5N | 103.124 | -6.0498 |
| 100-05-0 | none | none | none | Cl.C6H4N3O2 | 150.117 | -9.1371 |
| 10-18-2004 | none | none | none | C6H8OS2 | 160.261 | -3.1913 |
| 10000-51-8 | none | none | none | C14H15NO3 | 245.277 | 0.10503 |
| 100010-21-7 | none | none | none | C14H21NO | 219.327 | -4.2999 |
| 100003-81-4 | high | high | none | C8H7N2OClS | 214.676 | 1.4208 |
| 100016-73-7 | high | high | high | C6H5OCl.C10H16O.CH2O | 152.236 | -3.7075 |
| 100007-67-8 | high | none | low | C5H7OClF2 | 156.559 | -12.702 |
| 100-48-1 | none | none | none | C6H4N2 | 104.112 | -6.0498 |