Chemical : (1E)-3-Methoxy-3-oxo-1-phenylprop-1-en-1-yl benzoate
Casrn : 6334-16-3 |
MolName : (1E)-3-Methoxy-3-oxo-1-phenylprop-1-en-1-yl benzoate |
MolecularFormula : C17H14O4 |
Smiles : COC(/C=C(\c1ccccc1)/OC(c1ccccc1)=O)=O |
InChI : InChI=1S/C17H14O4/c1-20-16(18)12-15(13-8-4-2-5-9-13)21-17(19)14-10-6-3-7-11-14/h2-12H,1H3 |
InChIK : LHAUYNJMEPJTIN-UHFFFAOYSA-N |
CanonicalSyTyLFy : 80870817435aad66 |
TotalMolweight : 282.294 |
Molweight : 282.294 |
MonoisotopicMass : 282.08921 |
CLogP : 3.1251 |
CLogS : -3.24 |
H Acceptors : 4 |
TotalSurfaceArea : 225.49 |
Relative PSA : 0.20435 |
PolarSurfaceArea : 52.6 |
Druglikeness : -4.0363 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : |
Shape Index : 0.52381 |
Molecula Flexibility : 0.3991 |
Molecular Complexity : 0.66485 |
Fragments : 1 |
Non HAtoms : 21 |
NonCHAtoms : 4 |
Electronegative Atoms : 4 |
Rotatable Bond : 6 |
Rings Closures : 2 |
Small Rings : 2 |
Aromatic Rings : 2 |
Aromatic Atoms : 12 |
Sp3Atoms : 3 |
Symmetricatoms : 4 |
StereoCon : |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 100-74-3 | high | none | high | C6H13NO | 115.175 | 3.7593 |
| 1000335-27-2 | none | none | none | C10H15N4OCl | 242.709 | 0.81574 |
| 100020-95-9 | high | none | low | C12H17OCl | 212.719 | -11.962 |
| 10001-82-8 | none | none | none | C24H26N4O5S | 482.559 | 9.4242 |
| 100-28-7 | high | low | low | C7H4N2O3 | 164.12 | -21.552 |
| 100-75-4 | high | high | high | C5H10N2O | 114.147 | -0.86877 |
| 1000-41-5 | none | none | low | C10H18O | 154.252 | -9.05 |
| 100-63-0 | high | high | none | C6H8N2 | 108.144 | -4.3224 |
| 100001-06-7 | none | none | none | I.C20H28NO | 298.448 | -2.3411 |
| 1000284-35-4 | none | none | high | C16H24O4 | 280.363 | -11.936 |
| 1000018-49-4 | none | none | none | C14H19NO5S | 313.373 | 2.5797 |
| 1000-78-8 | high | low | none | C11H24N2 | 184.326 | -10.254 |
| 1000269-68-0 | none | none | none | C14H24N4 | 248.373 | 0.99367 |
| 100-44-7 | high | high | none | C7H7Cl | 126.586 | -2.365 |
| 1000-40-4 | high | none | low | C10H24S2Sn | 327.143 | -7.0269 |
| 1000-90-4 | none | none | none | Zn.C4H7OS2.C4H7OS2 | 135.231 | -2.7683 |
| 100003-85-8 | high | high | none | C13H8N2OCl2S | 311.192 | 1.0858 |
| 100-11-8 | low | high | none | C7H6NO2Br | 216.034 | -13.162 |
| 100009-88-9 | none | none | none | C18H45N7 | 359.604 | -4.1108 |
| 1000120-98-8 | high | none | high | C230H305N67O122P19S19 | 7158.06 | -20.81 |
| 1000339-52-5 | none | none | none | C7H3N2O2F | 166.111 | -12.761 |
| 100018-96-0 | high | high | none | C20H39O2I | 438.428 | -31.232 |
| 1000339-23-0 | none | none | none | C6H5N2O2Br | 217.022 | -3.3311 |
| 100-09-4 | none | none | none | C8H8O3 | 152.149 | -1.597 |
| 017257-81-7 | none | none | none | C6H10O2 | 114.143 | 0.9106 |
| 1000339-26-3 | none | none | none | C14H7N2OBrCl2 | 370.033 | -0.59356 |
| 1000289-40-6 | none | none | none | C7H4N2Br2S | 307.997 | -2.2608 |
| 100-46-9 | none | none | none | C7H9N | 107.155 | -2.0712 |
| 1000339-13-8 | low | none | low | C7H10NO4ClS | 239.678 | -21.883 |
| 1000303-67-2 | none | none | none | C6H8N2O | 124.143 | 2.717 |
| 10000-42-7 | high | high | low | C20H18N4O3 | 362.388 | -5.7793 |
| 1000269-71-5 | none | none | high | C12H18N2O2 | 222.287 | -10.925 |
| 10003-73-3 | none | none | none | HCl.C7H10N2 | 122.17 | -2.0712 |
| 100-76-5 | none | none | high | C7H13N | 111.187 | 3.5517 |
| 1000-58-4 | high | high | high | C4H8Cl4Si | 226.006 | -54.611 |
| 100-04-9 | none | high | none | Cl.C8H10N3 | 148.188 | -2.0275 |
| 100-20-9 | high | none | low | C8H4O2Cl2 | 203.024 | -10.706 |
| 100003-81-4 | high | high | none | C8H7N2OClS | 214.676 | 1.4208 |
| 100-15-2 | none | high | none | C7H8N2O2 | 152.153 | -5.7806 |
| 100-23-2 | none | high | none | C8H10N2O2 | 166.179 | -5.0759 |
| 10003-69-7 | none | none | none | C10H14O8S4 | 390.477 | 0.2775 |
| 100-56-1 | high | low | low | C6H5ClHg | 313.149 | -2.3575 |
| 1000018-10-9 | none | none | none | C7H8N2OBr2 | 295.962 | -5.2121 |
| 100-99-2 | none | none | low | C12H27Al | 198.328 | -22.009 |
| 100005-79-6 | none | none | none | C12H9NS | 199.276 | -2.6106 |
| 1000339-33-2 | none | none | none | C10H11NClF | 199.655 | 0.76 |
| 100-50-5 | none | none | high | C7H10O | 110.155 | -9.6048 |
| 1000279-69-5 | none | none | none | C20H19N2O3ClS | 402.901 | 5.7907 |
| 100-90-3 | none | none | none | C14H16N4O3S | 320.372 | 4.7301 |
| 100027-90-5 | high | high | none | C20H26N2Cl2.HCl.HCl | 365.346 | 4.1664 |
| 100009-23-2 | none | none | high | C17H22 | 226.362 | -9.7346 |
| 10003-94-8 | none | none | none | C9H16N2O18P4 | 564.118 | -31.509 |
| 100-95-8 | none | none | none | Cl.C23H41N2O | 361.592 | -17.647 |
| 10000-20-1 | none | low | high | C12H32N2Si2 | 260.572 | -64.51 |
| 1000018-26-7 | none | none | none | C16H23NO3 | 277.363 | -15.052 |
| 100004-93-1 | none | high | none | C16H11NO2 | 249.268 | -1.5746 |
| 1000018-52-9 | none | none | none | C11H12N2O2S2 | 268.36 | 1.3179 |
| 1000160-96-2 | none | none | none | C24H28N2O3.C2H4O2 | 392.497 | 1.9926 |
| 1000025-93-3 | none | none | none | C20H17NO4 | 335.358 | -1.6731 |
| 100-67-4 | none | none | none | K.C6H5O | 93.1047 | -2.2548 |