Chemical : (1-Cyclopropylidene-2,2-dimethoxyethyl)benzene
Casrn : 89229-72-1 |
MolName : (1-Cyclopropylidene-2,2-dimethoxyethyl)benzene |
MolecularFormula : C13H16O2 |
Smiles : COC(C(c1ccccc1)=C1CC1)OC |
InChI : InChI=1S/C13H16O2/c1-14-13(15-2)12(11-8-9-11)10-6-4-3-5-7-10/h3-7,13H,8-9H2,1-2H3 |
InChIK : YYWQRCLZMLUTHY-UHFFFAOYSA-N |
CanonicalSyTyLFy : 815f057e1b17c54e |
TotalMolweight : 204.268 |
Molweight : 204.268 |
MonoisotopicMass : 204.11503 |
CLogP : 2.215 |
CLogS : -2.026 |
H Acceptors : 2 |
TotalSurfaceArea : 167.22 |
Relative PSA : 0.1196 |
PolarSurfaceArea : 18.46 |
Druglikeness : -8.4588 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : |
Shape Index : 0.53333 |
Molecula Flexibility : 0.476 |
Molecular Complexity : 0.6621 |
Fragments : 1 |
Non HAtoms : 15 |
NonCHAtoms : 2 |
Electronegative Atoms : 2 |
Rotatable Bond : 4 |
Rings Closures : 2 |
Small Rings : 2 |
Aromatic Rings : 1 |
Aromatic Atoms : 6 |
Sp3Atoms : 7 |
Symmetricatoms : 5 |
StereoCon : |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 100022-13-7 | none | none | none | HCl.C20H21NO4 | 339.39 | 2.3133 |
| 1000-56-2 | none | none | none | C3H7O4S.Na | 139.151 | -6.9141 |
| 10-31-2001 | none | none | none | C21H28NO6P | 421.428 | -10.542 |
| 100021-47-4 | none | none | none | C13H17N5O6 | 339.307 | -2.7249 |
| 1000068-65-4 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |
| 100019-40-7 | none | none | none | C14H15NO3 | 245.277 | -1.947 |
| 100-04-9 | none | high | none | Cl.C8H10N3 | 148.188 | -2.0275 |
| 100-87-8 | none | none | none | C7H8O3S | 172.204 | -10.732 |
| 1000-67-5 | none | none | high | C4H9O4S.Na | 153.177 | -10.412 |
| 100-83-4 | high | none | low | C7H6O2 | 122.123 | -4.1407 |
| 100-63-0 | high | high | none | C6H8N2 | 108.144 | -4.3224 |
| 1000-82-4 | low | high | high | C2H6N2O2 | 90.0816 | 0.41759 |
| 1000068-23-4 | none | low | none | C14H18NO5B | 291.11 | -44.603 |
| 1000171-05-0 | none | none | none | C27H37O3P | 440.562 | -24.592 |
| 1000-90-4 | none | none | none | Zn.C4H7OS2.C4H7OS2 | 135.231 | -2.7683 |
| 1000000-13-4 | high | high | high | C21H28O12 | 472.441 | -0.17986 |
| 1000017-93-5 | none | none | none | C8H5N2O2Cl | 196.593 | 2.9136 |
| 100033-12-3 | none | none | none | C11H10N3O2Br | 296.123 | -13.354 |
| 1000018-51-8 | none | none | none | C10H10N2O2S2 | 254.333 | 1.3137 |
| 100-70-9 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 100011-01-6 | none | none | none | C9H18O2 | 158.24 | -2.3462 |
| 100027-33-6 | none | none | none | I.C21H27N2O | 323.458 | 3.6949 |
| 100-91-4 | none | none | high | C17H25NO3 | 291.39 | 3.3475 |
| 100-19-6 | none | none | none | C8H7NO3 | 165.148 | -7.0365 |
| 100-39-0 | high | high | none | C7H7Br | 171.037 | -7.8241 |
| 1000339-45-6 | none | none | high | C8H14O2F2 | 180.193 | -28.199 |
| 10003-95-9 | none | none | none | C10H18N2O17P4 | 562.146 | -25.989 |
| 100-73-2 | high | none | none | C6H8O2 | 112.128 | -6.3422 |
| 1000018-52-9 | none | none | none | C11H12N2O2S2 | 268.36 | 1.3179 |
| 1000339-34-3 | none | none | none | C11H12N3OBr | 282.14 | -5.9074 |
| 100-18-5 | none | none | none | C12H18 | 162.275 | -2.5088 |
| 100-20-9 | high | none | low | C8H4O2Cl2 | 203.024 | -10.706 |
| 1000-22-2 | low | high | low | C6H14O2FPS | 200.213 | -11.052 |
| 1000-84-6 | none | none | high | C4H9NO | 87.1215 | -6.3779 |
| 1000018-21-2 | none | none | none | C17H25N3O6S | 399.467 | -41.344 |
| 1000018-71-2 | none | none | high | C14H19N3O4 | 293.322 | -2.5213 |
| 1000339-26-3 | none | none | none | C14H7N2OBrCl2 | 370.033 | -0.59356 |
| 100-25-4 | none | none | none | C6H4N2O4 | 168.108 | -7.74 |
| 10001-08-8 | none | none | high | C11H22N2O | 198.309 | -3.1037 |
| 1000018-22-3 | none | none | none | C16H22N3O4Br | 400.272 | -33.051 |
| 100-17-4 | none | none | none | C7H7NO3 | 153.137 | -7.2945 |
| 100010-00-2 | none | none | none | C20H23NO5 | 357.405 | -3.7157 |
| 100005-44-5 | high | none | low | C7H5O2ClS | 188.634 | -11.771 |
| 100-23-2 | none | high | none | C8H10N2O2 | 166.179 | -5.0759 |
| 100007-67-8 | high | none | low | C5H7OClF2 | 156.559 | -12.702 |
| 1000335-27-2 | none | none | none | C10H15N4OCl | 242.709 | 0.81574 |
| 100-05-0 | none | none | none | Cl.C6H4N3O2 | 150.117 | -9.1371 |
| 100-01-6 | none | none | none | C6H6N2O2 | 138.126 | -7.2389 |
| 1000-57-3 | high | none | low | C6H16SSn | 238.969 | -7.4261 |
| 100-00-5 | none | none | none | C6H4NO2Cl | 157.556 | -7.4592 |
| 100-75-4 | high | high | high | C5H10N2O | 114.147 | -0.86877 |
| 1000296-70-7 | none | none | none | C19H27NO7S3 | 477.621 | 3.1322 |
| 1000339-13-8 | low | none | low | C7H10NO4ClS | 239.678 | -21.883 |
| 1000284-53-6 | none | none | high | C18H36O2 | 284.482 | -15.583 |
| 100-67-4 | none | none | none | K.C6H5O | 93.1047 | -2.2548 |
| 1000-70-0 | none | low | high | C7H18N2Si2 | 186.406 | -43.673 |
| 1000-43-7 | high | high | high | C8H18Cl2Si | 213.223 | -31.848 |
| 100-34-5 | none | none | none | Cl.C6H5N2 | 105.12 | -4.365 |
| 100007-40-7 | none | none | none | C31H42N4O7 | 582.695 | -0.42167 |
| 1000284-35-4 | none | none | high | C16H24O4 | 280.363 | -11.936 |