Chemical : (2,2-Dimethyl-3,4-dihydro-2H-1-benzopyran-6-yl)(phenyl)methanone
Casrn : 63565-09-3 |
MolName : (2,2-Dimethyl-3,4-dihydro-2H-1-benzopyran-6-yl)(phenyl)methanone |
MolecularFormula : C18H18O2 |
Smiles : CC(C)(CC1)Oc(cc2)c1cc2C(c1ccccc1)=O |
InChI : InChI=1S/C18H18O2/c1-18(2)11-10-14-12-15(8-9-16(14)20-18)17(19)13-6-4-3-5-7-13/h3-9,12H,10-11H2,1-2H3 |
InChIK : SWHLZFIQGOQMMU-UHFFFAOYSA-N |
CanonicalSyTyLFy : bb89265084496ef8 |
TotalMolweight : 266.339 |
Molweight : 266.339 |
MonoisotopicMass : 266.13068 |
CLogP : 3.9801 |
CLogS : -4.84 |
H Acceptors : 2 |
TotalSurfaceArea : 209.72 |
Relative PSA : 0.10986 |
PolarSurfaceArea : 26.3 |
Druglikeness : -3.6975 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : |
Shape Index : 0.6 |
Molecula Flexibility : 0.41405 |
Molecular Complexity : 0.73783 |
Fragments : 1 |
Non HAtoms : 20 |
NonCHAtoms : 2 |
Electronegative Atoms : 2 |
Rotatable Bond : 2 |
Rings Closures : 3 |
Small Rings : 3 |
Aromatic Rings : 2 |
Aromatic Atoms : 12 |
Sp3Atoms : 6 |
Symmetricatoms : 3 |
StereoCon : |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 100031-92-3 | none | none | high | C10H30OSi4 | 278.691 | -53.619 |
| 1000198-76-4 | none | none | none | C11H12NF3 | 215.217 | -5.8988 |
| 10001-08-8 | none | none | high | C11H22N2O | 198.309 | -3.1037 |
| 1000339-27-4 | none | none | none | C14H8N3O3Br | 346.14 | -5.8142 |
| 100-77-6 | none | none | none | C6H4N2Cl.Cl | 139.565 | -4.1248 |
| 1000068-23-4 | none | low | none | C14H18NO5B | 291.11 | -44.603 |
| 100-66-3 | high | none | high | C7H8O | 108.14 | -2.0846 |
| 1000017-93-5 | none | none | none | C8H5N2O2Cl | 196.593 | 2.9136 |
| 100-53-8 | none | high | high | C7H8S | 124.207 | -6.3177 |
| 1000-28-8 | none | none | none | C6H3OF11 | 300.067 | -44.343 |
| 10002-30-9 | none | none | none | C12H9NOS | 215.275 | 0.083087 |
| 100004-81-7 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
| 100-86-7 | none | none | none | C10H14O | 150.22 | -2.4187 |
| 100-57-2 | high | low | low | C6H6OHg | 294.703 | -2.3891 |
| 100007-57-6 | none | none | none | C72H113N19O24S6 | 1821.19 | -13.821 |
| 100010-00-2 | none | none | none | C20H23NO5 | 357.405 | -3.7157 |
| 100-64-1 | high | high | none | C6H11NO | 113.159 | -6.4182 |
| 10000-20-1 | none | low | high | C12H32N2Si2 | 260.572 | -64.51 |
| 1000269-67-9 | none | none | none | C13H22N4 | 234.346 | 0.99367 |
| 1000339-33-2 | none | none | none | C10H11NClF | 199.655 | 0.76 |
| 100-87-8 | none | none | none | C7H8O3S | 172.204 | -10.732 |
| 1000-67-5 | none | none | high | C4H9O4S.Na | 153.177 | -10.412 |
| 100-02-7 | none | none | none | C6H5NO3 | 139.11 | -7.5665 |
| 1000-50-6 | none | none | high | C6H15ClSi | 150.724 | -84.768 |
| 100020-94-8 | high | none | low | C12H17OCl | 212.719 | -11.962 |
| 100-92-5 | none | none | none | C11H17N | 163.263 | 1.1672 |
| 1000018-50-7 | none | none | none | C13H16N2O4 | 264.28 | -7.3568 |
| 1000-44-8 | high | high | low | C7H7Cl | 126.586 | -8.5908 |
| 100027-33-6 | none | none | none | I.C21H27N2O | 323.458 | 3.6949 |
| 1000018-23-4 | none | none | none | C12H17N3O3 | 251.285 | 2.8124 |
| 1000018-48-3 | none | none | none | C12H15NO4S | 269.32 | 1.5148 |
| 10001-30-6 | none | none | none | C17H14O4 | 282.294 | -0.8408 |
| 1000289-40-6 | none | none | none | C7H4N2Br2S | 307.997 | -2.2608 |
| 100005-79-6 | none | none | none | C12H9NS | 199.276 | -2.6106 |
| 100-55-0 | none | none | none | C6H7NO | 109.128 | -1.9045 |
| 100027-27-8 | none | none | none | CH3I.C20H24N2 | 292.425 | 3.4994 |
| 100-25-4 | none | none | none | C6H4N2O4 | 168.108 | -7.74 |
| 1000068-26-7 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |
| 1000-77-7 | high | high | none | HCl.C6H15NO6S2 | 261.318 | 1.5333 |
| 1000269-68-0 | none | none | none | C14H24N4 | 248.373 | 0.99367 |
| 1000198-80-0 | none | none | none | C11H14NF | 179.237 | -0.04876 |
| 100011-01-6 | none | none | none | C9H18O2 | 158.24 | -2.3462 |
| 10002-37-6 | none | none | none | C9H16N2O | 168.239 | -3.8085 |
| 100-26-5 | none | none | none | C7H5NO4 | 167.12 | -1.5746 |
| 100027-90-5 | high | high | none | C20H26N2Cl2.HCl.HCl | 365.346 | 4.1664 |
| 1000018-70-1 | none | none | none | C15H18N2O6 | 322.316 | -6.5762 |
| 100-38-9 | none | none | high | C6H15NS | 133.258 | 0.17671 |
| 1000017-98-0 | none | none | none | C8H4N2O2BrCl | 275.489 | -2.5326 |
| 100-82-3 | none | none | none | C7H8NF | 125.146 | -3.4112 |
| 1000018-71-2 | none | none | high | C14H19N3O4 | 293.322 | -2.5213 |
| 1000339-13-8 | low | none | low | C7H10NO4ClS | 239.678 | -21.883 |
| 10001-46-4 | none | none | none | C9H11N3O3 | 209.204 | 1.9565 |
| 100-73-2 | high | none | none | C6H8O2 | 112.128 | -6.3422 |
| 10001-51-1 | none | none | none | C9H18N2O | 170.255 | 5.9677 |
| 1000269-65-7 | none | none | none | C12H19N3 | 205.304 | 0.25629 |
| 1000018-58-5 | none | none | none | C6H4NBr2Cl | 285.366 | -3.6 |
| 100032-79-9 | none | high | none | C6H6N3O2Br.HCl | 232.037 | -11.653 |
| 100-79-8 | none | low | none | C6H12O3 | 132.158 | -9.8672 |
| 100031-76-3 | none | none | none | C30H44NO8P | 577.652 | -46.719 |
| 100009-23-2 | none | none | high | C17H22 | 226.362 | -9.7346 |
2 Click to Load Molecule - (2,2-Dimethyl-3,4-dihydro-2H-1-benzopyran-6-yl)(phenyl)methanone
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