Chemical : (2R,4S)-4-Bromo-2-(4-methoxyphenyl)-3,4-dihydro-2H-1-benzopyran
Casrn : 88214-59-9 |
MolName : (2R,4S)-4-Bromo-2-(4-methoxyphenyl)-3,4-dihydro-2H-1-benzopyran |
MolecularFormula : C16H15O2Br |
Smiles : COc1ccc([C@@H](C[C@@H]2Br)Oc3c2cccc3)cc1 |
InChI : InChI=1S/C16H15BrO2/c1-18-12-8-6-11(7-9-12)16-10-14(17)13-4-2-3-5-15(13)19-16/h2-9,14,16H,10H2,1H3/t14-,16-/m0/s1 |
InChIK : XKEQSLYLBCGSDL-HOCLYGCPSA-N |
CanonicalSyTyLFy : ea4f5d4e1d5d955c |
TotalMolweight : 319.197 |
Molweight : 319.197 |
MonoisotopicMass : 318.025541 |
CLogP : 4.7365 |
CLogS : -3.899 |
H Acceptors : 2 |
TotalSurfaceArea : 209.17 |
Relative PSA : 0.095616 |
PolarSurfaceArea : 18.46 |
Druglikeness : -6.9702 |
Mutagenic : high |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : sec./tert. alkyl-bromide/iodide |
Shape Index : 0.63158 |
Molecula Flexibility : 0.34951 |
Molecular Complexity : 0.76251 |
Fragments : 1 |
Non HAtoms : 19 |
NonCHAtoms : 3 |
Electronegative Atoms : 3 |
StereoCenters : 2 |
Rotatable Bond : 2 |
Rings Closures : 3 |
Small Rings : 3 |
Aromatic Rings : 2 |
Aromatic Atoms : 12 |
Sp3Atoms : 6 |
Symmetricatoms : 2 |
StereoCon : this enantiomer |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 1000-86-8 | none | none | none | C7H12 | 96.1723 | -10.397 |
| 100033-59-8 | none | none | none | C8H16N2 | 140.229 | 0.9406 |
| 100005-79-6 | none | none | none | C12H9NS | 199.276 | -2.6106 |
| 100-97-0 | high | high | high | C6H12N4 | 140.189 | 1.5849 |
| 1000120-98-8 | high | none | high | C230H305N67O122P19S19 | 7158.06 | -20.81 |
| 100004-78-2 | none | none | none | C16H11NO2 | 249.268 | -1.5746 |
| 1000-83-5 | low | high | high | C2H6N2OS | 106.149 | -2.264 |
| 10000-51-8 | none | none | none | C14H15NO3 | 245.277 | 0.10503 |
| 1000068-65-4 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |
| 100-05-0 | none | none | none | Cl.C6H4N3O2 | 150.117 | -9.1371 |
| 100008-90-0 | none | none | none | C12H11N3O3 | 245.237 | -1.9187 |
| 1000018-44-9 | none | none | none | C13H16N2O5 | 280.279 | -2.3885 |
| 10001-13-5 | none | none | high | C12H22N2O | 210.32 | 3.9217 |
| 100-68-5 | none | none | none | C7H8S | 124.207 | -1.735 |
| 1000339-26-3 | none | none | none | C14H7N2OBrCl2 | 370.033 | -0.59356 |
| 100004-93-1 | none | high | none | C16H11NO2 | 249.268 | -1.5746 |
| 100-46-9 | none | none | none | C7H9N | 107.155 | -2.0712 |
| 100-73-2 | high | none | none | C6H8O2 | 112.128 | -6.3422 |
| 1000160-97-3 | none | none | none | C24H28N2O3.C11H8O3 | 392.497 | 1.9926 |
| 100019-64-5 | none | none | none | C9H10N2O7FP | 308.157 | -34.083 |
| 100-15-2 | none | high | none | C7H8N2O2 | 152.153 | -5.7806 |
| 10002-30-9 | none | none | none | C12H9NOS | 215.275 | 0.083087 |
| 100-34-5 | none | none | none | Cl.C6H5N2 | 105.12 | -4.365 |
| 1000-43-7 | high | high | high | C8H18Cl2Si | 213.223 | -31.848 |
| 1000339-36-5 | none | none | none | C16H19NO3S | 305.397 | -3.4866 |
| 1000068-24-5 | none | none | low | C13H15NO4BCl | 295.529 | -44.638 |
| 10001-08-8 | none | none | high | C11H22N2O | 198.309 | -3.1037 |
| 100-86-7 | none | none | none | C10H14O | 150.22 | -2.4187 |
| 100017-22-9 | high | high | high | C5H8O2 | 100.117 | -8.1063 |
| 10000-20-1 | none | low | high | C12H32N2Si2 | 260.572 | -64.51 |
| 100020-83-5 | none | none | low | C7H11O3B | 153.972 | -20.814 |
| 100-96-9 | high | none | none | C7H10N2O | 138.169 | -1.7412 |
| 100-66-3 | high | none | high | C7H8O | 108.14 | -2.0846 |
| 100-87-8 | none | none | none | C7H8O3S | 172.204 | -10.732 |
| 100-76-5 | none | none | high | C7H13N | 111.187 | 3.5517 |
| 100021-05-4 | none | none | none | C21H28O2 | 312.451 | 0.95307 |
| 100-00-5 | none | none | none | C6H4NO2Cl | 157.556 | -7.4592 |
| 1000339-54-7 | none | none | none | C9H7O2F3 | 204.147 | -11.176 |
| 10-31-2001 | none | none | none | C21H28NO6P | 421.428 | -10.542 |
| 100-85-6 | none | none | none | HO.C10H16N | 150.244 | -2.6575 |
| 100013-07-8 | none | none | none | C18H32B.Li | 259.263 | -11.013 |
| 1000339-55-8 | none | none | none | C9H7O2F3 | 204.147 | -12.197 |
| 1000025-92-2 | none | none | none | C20H16N2O2 | 316.359 | -6.3825 |
| 1000-30-2 | none | none | high | C9H16O | 140.225 | -7.4662 |
| 100004-79-3 | none | none | none | C13H11NO2 | 213.235 | -1.5864 |
| 1000-78-8 | high | low | none | C11H24N2 | 184.326 | -10.254 |
| 100-53-8 | none | high | high | C7H8S | 124.207 | -6.3177 |
| 100021-46-3 | none | none | none | C9H11NO2 | 165.191 | -3.1955 |
| 100-29-8 | none | none | none | C8H9NO3 | 167.163 | -8.928 |
| 100004-94-2 | none | none | none | C13H11NO2 | 213.235 | -1.5864 |
| 1000269-67-9 | none | none | none | C13H22N4 | 234.346 | 0.99367 |
| 1000339-25-2 | none | none | none | C14H8N2OBrF | 319.133 | -1.9975 |
| 100020-95-9 | high | none | low | C12H17OCl | 212.719 | -11.962 |
| 100010-21-7 | none | none | none | C14H21NO | 219.327 | -4.2999 |
| 100-82-3 | none | none | none | C7H8NF | 125.146 | -3.4112 |
| 100-90-3 | none | none | none | C14H16N4O3S | 320.372 | 4.7301 |
| 1000284-53-6 | none | none | high | C18H36O2 | 284.482 | -15.583 |
| 100004-81-7 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
| 1000339-52-5 | none | none | none | C7H3N2O2F | 166.111 | -12.761 |
| 10001-52-2 | high | high | none | C11H10N6O3S | 306.305 | 6.7202 |