Chemical : (1R)-3-Ethoxy-1-(prop-2-en-1-yl)-3,4-dihydro-1H-2-benzopyran
Casrn : 920975-98-0 |
MolName : (1R)-3-Ethoxy-1-(prop-2-en-1-yl)-3,4-dihydro-1H-2-benzopyran |
MolecularFormula : C14H18O2 |
Smiles : CCOC(C1)O[C@H](CC=C)c2c1cccc2 |
InChI : InChI=1S/C14H18O2/c1-3-7-13-12-9-6-5-8-11(12)10-14(16-13)15-4-2/h3,5-6,8-9,13-14H,1,4,7,10H2,2H3/t13-,14?/m1/s1 |
InChIK : ZCZXJIDAIZPTST-KWCCSABGSA-N |
CanonicalSyTyLFy : 35c7a196a816e2dc |
TotalMolweight : 218.295 |
Molweight : 218.295 |
MonoisotopicMass : 218.13068 |
CLogP : 3.3102 |
CLogS : -2.769 |
H Acceptors : 2 |
TotalSurfaceArea : 182.84 |
Relative PSA : 0.10939 |
PolarSurfaceArea : 18.46 |
Druglikeness : -11.327 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : |
Shape Index : 0.5625 |
Molecula Flexibility : 0.3773 |
Molecular Complexity : 0.73369 |
Fragments : 1 |
Non HAtoms : 16 |
NonCHAtoms : 2 |
Electronegative Atoms : 2 |
StereoCenters : 2 |
Rotatable Bond : 4 |
Rings Closures : 2 |
Small Rings : 2 |
Aromatic Rings : 1 |
Aromatic Atoms : 6 |
Sp3Atoms : 8 |
StereoCon : unknown chirality |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 100023-32-3 | high | high | none | CH3O4S.C20H19N2O | 303.384 | 0.7545 |
| 1000-67-5 | none | none | high | C4H9O4S.Na | 153.177 | -10.412 |
| 100-26-5 | none | none | none | C7H5NO4 | 167.12 | -1.5746 |
| 100020-83-5 | none | none | low | C7H11O3B | 153.972 | -20.814 |
| 10001-13-5 | none | none | high | C12H22N2O | 210.32 | 3.9217 |
| 100-09-4 | none | none | none | C8H8O3 | 152.149 | -1.597 |
| 1000-50-6 | none | none | high | C6H15ClSi | 150.724 | -84.768 |
| 100-52-7 | high | high | high | C7H6O | 106.124 | -4.225 |
| 1000339-25-2 | none | none | none | C14H8N2OBrF | 319.133 | -1.9975 |
| 100-71-0 | none | none | none | C7H9N | 107.155 | -2.2725 |
| 1000018-51-8 | none | none | none | C10H10N2O2S2 | 254.333 | 1.3137 |
| 1000-40-4 | high | none | low | C10H24S2Sn | 327.143 | -7.0269 |
| 100021-81-6 | none | none | none | H3O4P.C20H42N2O | 326.566 | -22.282 |
| 1000-58-4 | high | high | high | C4H8Cl4Si | 226.006 | -54.611 |
| 100-39-0 | high | high | none | C7H7Br | 171.037 | -7.8241 |
| 1000296-70-7 | none | none | none | C19H27NO7S3 | 477.621 | 3.1322 |
| 1000017-92-4 | none | none | none | C6H4NBr2Cl | 285.366 | -3.6 |
| 1000198-80-0 | none | none | none | C11H14NF | 179.237 | -0.04876 |
| 1000018-48-3 | none | none | none | C12H15NO4S | 269.32 | 1.5148 |
| 100-92-5 | none | none | none | C11H17N | 163.263 | 1.1672 |
| 1000-90-4 | none | none | none | Zn.C4H7OS2.C4H7OS2 | 135.231 | -2.7683 |
| 100010-99-9 | none | none | none | C11H24O2 | 188.31 | -23.185 |
| 100011-00-5 | none | none | none | C15H24O2 | 236.354 | -18.044 |
| 100022-13-7 | none | none | none | HCl.C20H21NO4 | 339.39 | 2.3133 |
| 1000-16-4 | none | none | none | C13H30NO3P | 279.359 | -34.244 |
| 1000018-07-4 | none | none | none | C14H13N3O | 239.277 | 1.9531 |
| 1000339-23-0 | none | none | none | C6H5N2O2Br | 217.022 | -3.3311 |
| 100-21-0 | high | none | high | C8H6O4 | 166.132 | -1.8442 |
| 100-59-4 | none | none | none | Cl.C6H5Mg | 101.411 | -2.3575 |
| 100-14-1 | high | high | low | C7H6NO2Cl | 171.583 | -7.5061 |
| 100-19-6 | none | none | none | C8H7NO3 | 165.148 | -7.0365 |
| 1000018-59-6 | none | none | low | C10H15O2BrS | 279.197 | -14.078 |
| 100033-12-3 | none | none | none | C11H10N3O2Br | 296.123 | -13.354 |
| 1000339-33-2 | none | none | none | C10H11NClF | 199.655 | 0.76 |
| 100004-81-7 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
| 1000339-34-3 | none | none | none | C11H12N3OBr | 282.14 | -5.9074 |
| 100-32-3 | none | none | none | C12H8N2O4S2 | 308.338 | -7.3436 |
| 10003-95-9 | none | none | none | C10H18N2O17P4 | 562.146 | -25.989 |
| 100007-54-3 | none | none | none | C28H30O13 | 574.533 | -1.9839 |
| 1000018-52-9 | none | none | none | C11H12N2O2S2 | 268.36 | 1.3179 |
| 1000339-55-8 | none | none | none | C9H7O2F3 | 204.147 | -12.197 |
| 100-10-7 | none | high | high | C9H11NO | 149.192 | -1.8715 |
| 1000018-71-2 | none | none | high | C14H19N3O4 | 293.322 | -2.5213 |
| 100-61-8 | high | none | none | C7H9N | 107.155 | -0.23765 |
| 100021-47-4 | none | none | none | C13H17N5O6 | 339.307 | -2.7249 |
| 100-45-8 | none | none | high | C7H9N | 107.155 | -10.018 |
| 10002-06-9 | none | none | none | C10H8N3ClS | 237.714 | 2.0874 |
| 100021-85-0 | none | high | high | H3O4P.C16H32O2.C2H8N2 | 256.428 | -25.216 |
| 1000018-44-9 | none | none | none | C13H16N2O5 | 280.279 | -2.3885 |
| 1000-70-0 | none | low | high | C7H18N2Si2 | 186.406 | -43.673 |
| 100-05-0 | none | none | none | Cl.C6H4N3O2 | 150.117 | -9.1371 |
| 1000-28-8 | none | none | none | C6H3OF11 | 300.067 | -44.343 |
| 1000-86-8 | none | none | none | C7H12 | 96.1723 | -10.397 |
| 100-46-9 | none | none | none | C7H9N | 107.155 | -2.0712 |
| 1000-05-1 | none | none | high | C8H26O3Si4 | 282.635 | -83.299 |
| 1000-36-8 | none | none | none | C11H25O3P | 236.29 | -27.011 |
| 100-93-6 | high | high | high | C19H18N2O2S | 338.43 | -12.848 |
| 100008-90-0 | none | none | none | C12H11N3O3 | 245.237 | -1.9187 |
| 10000-20-1 | none | low | high | C12H32N2Si2 | 260.572 | -64.51 |
| 1000018-06-3 | none | none | none | C8H8N3Br | 226.077 | 0.34749 |