Chemical : (2,4-Dichlorophenyl)[4-(1,3-dioxolan-2-yl)phenyl]methanone
Casrn : 898760-68-4 |
MolName : (2,4-Dichlorophenyl)[4-(1,3-dioxolan-2-yl)phenyl]methanone |
MolecularFormula : C16H12O3Cl2 |
Smiles : O=C(c1ccc(C2OCCO2)cc1)c(ccc(Cl)c1)c1Cl |
InChI : InChI=1S/C16H12Cl2O3/c17-12-5-6-13(14(18)9-12)15(19)10-1-3-11(4-2-10)16-20-7-8-21-16/h1-6,9,16H,7-8H2 |
InChIK : IUDUXJMCJFUCCB-UHFFFAOYSA-N |
CanonicalSyTyLFy : ec62c2d3743e9da1 |
TotalMolweight : 323.174 |
Molweight : 323.174 |
MonoisotopicMass : 322.016349 |
CLogP : 3.3573 |
CLogS : -5.155 |
H Acceptors : 3 |
TotalSurfaceArea : 228.13 |
Relative PSA : 0.14483 |
PolarSurfaceArea : 35.53 |
Druglikeness : -6.7237 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : |
Shape Index : 0.61905 |
Molecula Flexibility : 0.50763 |
Molecular Complexity : 0.73618 |
Fragments : 1 |
Non HAtoms : 21 |
NonCHAtoms : 5 |
Electronegative Atoms : 5 |
Rotatable Bond : 3 |
Rings Closures : 3 |
Small Rings : 3 |
Aromatic Rings : 2 |
Aromatic Atoms : 12 |
Sp3Atoms : 5 |
Symmetricatoms : 4 |
StereoCon : |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 10-13-2009 | none | none | none | C15H14O5 | 274.271 | -1.4702 |
| 100012-67-7 | high | high | high | C12H12O5 | 236.222 | -19.846 |
| 100-48-1 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 100-68-5 | none | none | none | C7H8S | 124.207 | -1.735 |
| 1000058-38-7 | none | none | none | C11H12N2O2 | 204.228 | -4.6529 |
| 100-01-6 | none | none | none | C6H6N2O2 | 138.126 | -7.2389 |
| 100007-40-7 | none | none | none | C31H42N4O7 | 582.695 | -0.42167 |
| 100-92-5 | none | none | none | C11H17N | 163.263 | 1.1672 |
| 1000-46-0 | none | none | none | C7H18Ge | 174.83 | -4.6976 |
| 100-58-3 | none | none | none | Br.C6H5Mg | 101.411 | -2.3575 |
| 1000018-24-5 | none | none | none | C12H18N4O3 | 266.3 | -0.33651 |
| 100-04-9 | none | high | none | Cl.C8H10N3 | 148.188 | -2.0275 |
| 100-47-0 | high | none | high | C7H5N | 103.124 | -6.0498 |
| 1000339-36-5 | none | none | none | C16H19NO3S | 305.397 | -3.4866 |
| 1000160-97-3 | none | none | none | C24H28N2O3.C11H8O3 | 392.497 | 1.9926 |
| 100-10-7 | none | high | high | C9H11NO | 149.192 | -1.8715 |
| 1000339-30-9 | none | none | none | C8H10N3Cl | 183.641 | 2.1 |
| 100-74-3 | high | none | high | C6H13NO | 115.175 | 3.7593 |
| 1000-36-8 | none | none | none | C11H25O3P | 236.29 | -27.011 |
| 100-79-8 | none | low | none | C6H12O3 | 132.158 | -9.8672 |
| 100005-79-6 | none | none | none | C12H9NS | 199.276 | -2.6106 |
| 10-35-5 | none | none | none | C4H6O2BrF | 184.992 | -23.473 |
| 1000-30-2 | none | none | high | C9H16O | 140.225 | -7.4662 |
| 100-18-5 | none | none | none | C12H18 | 162.275 | -2.5088 |
| 100-46-9 | none | none | none | C7H9N | 107.155 | -2.0712 |
| 10001-43-1 | none | none | none | C15H18N6O2 | 314.348 | 4.1828 |
| 1000018-39-2 | high | high | low | C13H20N2O2S | 268.38 | 1.9315 |
| 100-82-3 | none | none | none | C7H8NF | 125.146 | -3.4112 |
| 100-61-8 | high | none | none | C7H9N | 107.155 | -0.23765 |
| 1000-40-4 | high | none | low | C10H24S2Sn | 327.143 | -7.0269 |
| 100033-12-3 | none | none | none | C11H10N3O2Br | 296.123 | -13.354 |
| 100021-05-4 | none | none | none | C21H28O2 | 312.451 | 0.95307 |
| 1000339-13-8 | low | none | low | C7H10NO4ClS | 239.678 | -21.883 |
| 100018-96-0 | high | high | none | C20H39O2I | 438.428 | -31.232 |
| 100-39-0 | high | high | none | C7H7Br | 171.037 | -7.8241 |
| 100-13-0 | none | none | low | C8H7NO2 | 149.149 | -10.212 |
| 100005-68-3 | none | none | none | C13H12O4 | 232.234 | -4.9451 |
| 100020-94-8 | high | none | low | C12H17OCl | 212.719 | -11.962 |
| 100-16-3 | low | high | none | C6H7N3O2 | 153.141 | -9.8627 |
| 1000339-31-0 | none | none | high | C12H16NCl | 209.719 | 0.65299 |
| 1000269-66-8 | none | none | none | C12H20N4 | 220.319 | 0.5423 |
| 100-96-9 | high | none | none | C7H10N2O | 138.169 | -1.7412 |
| 1000068-42-7 | none | none | none | C10H11NO3BrFS | 324.169 | -2.2263 |
| 1000010-11-6 | none | none | none | C28H44N2O2 | 440.669 | -21.689 |
| 100004-94-2 | none | none | none | C13H11NO2 | 213.235 | -1.5864 |
| 100-11-8 | low | high | none | C7H6NO2Br | 216.034 | -13.162 |
| 100010-99-9 | none | none | none | C11H24O2 | 188.31 | -23.185 |
| 100005-44-5 | high | none | low | C7H5O2ClS | 188.634 | -11.771 |
| 10002-06-9 | none | none | none | C10H8N3ClS | 237.714 | 2.0874 |
| 100-27-6 | low | none | none | C8H9NO3 | 167.163 | -9.2735 |
| 1000-82-4 | low | high | high | C2H6N2O2 | 90.0816 | 0.41759 |
| 1000018-13-2 | none | none | none | C11H14NO2Br | 272.141 | -5.4951 |
| 1000018-44-9 | none | none | none | C13H16N2O5 | 280.279 | -2.3885 |
| 1000018-26-7 | none | none | none | C16H23NO3 | 277.363 | -15.052 |
| 1000018-70-1 | none | none | none | C15H18N2O6 | 322.316 | -6.5762 |
| 10002-37-6 | none | none | none | C9H16N2O | 168.239 | -3.8085 |
| 1000018-22-3 | none | none | none | C16H22N3O4Br | 400.272 | -33.051 |
| 100-57-2 | high | low | low | C6H6OHg | 294.703 | -2.3891 |
| 1000-70-0 | none | low | high | C7H18N2Si2 | 186.406 | -43.673 |
| 100008-36-4 | none | none | none | C17H22O2 | 258.36 | -5.6379 |