Chemical : (2,3-Dichloro-4-hydroxyphenyl)(furan-2-yl)methanone
Casrn : 63264-16-4 |
MolName : (2,3-Dichloro-4-hydroxyphenyl)(furan-2-yl)methanone |
MolecularFormula : C11H6O3Cl2 |
Smiles : Oc1ccc(C(c2ccco2)=O)c(Cl)c1Cl |
InChI : InChI=1S/C11H6Cl2O3/c12-9-6(3-4-7(14)10(9)13)11(15)8-2-1-5-16-8/h1-5,14H |
InChIK : QQJRMVXTJSDKDG-UHFFFAOYSA-N |
CanonicalSyTyLFy : 46e5db3aa9494f05 |
TotalMolweight : 257.072 |
Molweight : 257.072 |
MonoisotopicMass : 255.969399 |
CLogP : 2.8446 |
CLogS : -4.574 |
H Acceptors : 3 |
H Donors : 1 |
TotalSurfaceArea : 177.65 |
Relative PSA : 0.22657 |
PolarSurfaceArea : 50.44 |
Druglikeness : -0.024287 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : high |
Irritant : high |
Nasty Functions : |
Shape Index : 0.5625 |
Molecula Flexibility : 0.49788 |
Molecular Complexity : 0.77181 |
Fragments : 1 |
Non HAtoms : 16 |
NonCHAtoms : 5 |
Electronegative Atoms : 5 |
Rotatable Bond : 2 |
Rings Closures : 2 |
Small Rings : 2 |
Aromatic Rings : 2 |
Aromatic Atoms : 11 |
Sp3Atoms : 1 |
StereoCon : |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 100-91-4 | none | none | high | C17H25NO3 | 291.39 | 3.3475 |
| 1000-56-2 | none | none | none | C3H7O4S.Na | 139.151 | -6.9141 |
| 100-94-7 | none | none | none | Cl.C16H20N | 226.342 | -1.9788 |
| 1000-70-0 | none | low | high | C7H18N2Si2 | 186.406 | -43.673 |
| 100-83-4 | high | none | low | C7H6O2 | 122.123 | -4.1407 |
| 100-33-4 | none | none | none | C19H24N4O2 | 340.426 | -7.2784 |
| 100-63-0 | high | high | none | C6H8N2 | 108.144 | -4.3224 |
| 100-12-9 | none | none | none | C8H9NO2 | 151.164 | -7.7443 |
| 10001-82-8 | none | none | none | C24H26N4O5S | 482.559 | 9.4242 |
| 1000-16-4 | none | none | none | C13H30NO3P | 279.359 | -34.244 |
| 100016-58-8 | none | high | none | C19H19NO5 | 341.362 | 1.8385 |
| 100-05-0 | none | none | none | Cl.C6H4N3O2 | 150.117 | -9.1371 |
| 1000018-49-4 | none | none | none | C14H19NO5S | 313.373 | 2.5797 |
| 1000339-33-2 | none | none | none | C10H11NClF | 199.655 | 0.76 |
| 1000018-39-2 | high | high | low | C13H20N2O2S | 268.38 | 1.9315 |
| 100033-59-8 | none | none | none | C8H16N2 | 140.229 | 0.9406 |
| 100033-12-3 | none | none | none | C11H10N3O2Br | 296.123 | -13.354 |
| 100-21-0 | high | none | high | C8H6O4 | 166.132 | -1.8442 |
| 10001-51-1 | none | none | none | C9H18N2O | 170.255 | 5.9677 |
| 100003-85-8 | high | high | none | C13H8N2OCl2S | 311.192 | 1.0858 |
| 1000120-98-8 | high | none | high | C230H305N67O122P19S19 | 7158.06 | -20.81 |
| 1000152-84-0 | none | none | none | C6H2NBr2F3 | 304.891 | -10.75 |
| 100009-99-2 | low | high | none | C21H25NO4 | 355.433 | 2.9337 |
| 100021-81-6 | none | none | none | H3O4P.C20H42N2O | 326.566 | -22.282 |
| 100-48-1 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 10001-08-8 | none | none | high | C11H22N2O | 198.309 | -3.1037 |
| 100-92-5 | none | none | none | C11H17N | 163.263 | 1.1672 |
| 1000-68-6 | none | none | none | C3H9NO3S2 | 171.24 | -3.0843 |
| 10000-20-1 | none | low | high | C12H32N2Si2 | 260.572 | -64.51 |
| 100-01-6 | none | none | none | C6H6N2O2 | 138.126 | -7.2389 |
| 100-41-4 | high | high | high | C8H10 | 106.167 | -2.68 |
| 100009-92-5 | none | none | none | C20H23NO4 | 341.406 | 4.6216 |
| 100020-94-8 | high | none | low | C12H17OCl | 212.719 | -11.962 |
| 100031-76-3 | none | none | none | C30H44NO8P | 577.652 | -46.719 |
| 100-15-2 | none | high | none | C7H8N2O2 | 152.153 | -5.7806 |
| 1000018-22-3 | none | none | none | C16H22N3O4Br | 400.272 | -33.051 |
| 1000296-70-7 | none | none | none | C19H27NO7S3 | 477.621 | 3.1322 |
| 100-06-1 | none | none | none | C9H10O2 | 150.176 | -1.6836 |
| 1000-30-2 | none | none | high | C9H16O | 140.225 | -7.4662 |
| 1000-50-6 | none | none | high | C6H15ClSi | 150.724 | -84.768 |
| 100-18-5 | none | none | none | C12H18 | 162.275 | -2.5088 |
| 1000018-48-3 | none | none | none | C12H15NO4S | 269.32 | 1.5148 |
| 1000-82-4 | low | high | high | C2H6N2O2 | 90.0816 | 0.41759 |
| 100004-54-4 | none | high | none | C4H8Te | 183.708 | -3.9699 |
| 1000018-56-3 | none | none | none | C7H4N3O2Br | 242.032 | -0.39052 |
| 100-69-6 | none | none | none | C7H7N | 105.14 | -4.4598 |
| 1000-28-8 | none | none | none | C6H3OF11 | 300.067 | -44.343 |
| 1000303-67-2 | none | none | none | C6H8N2O | 124.143 | 2.717 |
| 100-17-4 | none | none | none | C7H7NO3 | 153.137 | -7.2945 |
| 1000339-45-6 | none | none | high | C8H14O2F2 | 180.193 | -28.199 |
| 1000160-96-2 | none | none | none | C24H28N2O3.C2H4O2 | 392.497 | 1.9926 |
| 100-68-5 | none | none | none | C7H8S | 124.207 | -1.735 |
| 1000-58-4 | high | high | high | C4H8Cl4Si | 226.006 | -54.611 |
| 1000010-11-6 | none | none | none | C28H44N2O2 | 440.669 | -21.689 |
| 100008-89-7 | none | none | none | C11H10N4O3 | 246.225 | -1.8465 |
| 100-19-6 | none | none | none | C8H7NO3 | 165.148 | -7.0365 |
| 100-09-4 | none | none | none | C8H8O3 | 152.149 | -1.597 |
| 100010-00-2 | none | none | none | C20H23NO5 | 357.405 | -3.7157 |
| 10002-30-9 | none | none | none | C12H9NOS | 215.275 | 0.083087 |
| 100-89-0 | none | none | low | C18H36O6B2 | 370.1 | -16.157 |