Chemical : 1(3H)-Isobenzofuranone, 3-[(3,4-dimethoxyphenyl)methylene]-
Casrn : 10001-30-6 |
MolName : 1(3H)-Isobenzofuranone, 3-[(3,4-dimethoxyphenyl)methylene]- |
MolecularFormula : C17H14O4 |
Smiles : COc(ccc(C=C(c1c2cccc1)OC2=O)c1)c1OC |
InChI : InChI=1S/C17H14O4/c1-19-14-8-7-11(10-16(14)20-2)9-15-12-5-3-4-6-13(12)17(18)21-15/h3-10H,1-2H3 |
InChIK : RPYYTHUJKJTHOE-UHFFFAOYSA-N |
CanonicalSyTyLFy : 497bb6ae0ae4cc0 |
TotalMolweight : 282.294 |
Molweight : 282.294 |
MonoisotopicMass : 282.08921 |
CLogP : 3.1705 |
CLogS : -3.815 |
H Acceptors : 4 |
TotalSurfaceArea : 216.5 |
Relative PSA : 0.1988 |
PolarSurfaceArea : 44.76 |
Druglikeness : -0.8408 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : high |
Irritant : none |
Nasty Functions : |
Shape Index : 0.57143 |
Molecula Flexibility : 0.28981 |
Molecular Complexity : 0.79493 |
Fragments : 1 |
Non HAtoms : 21 |
NonCHAtoms : 4 |
Electronegative Atoms : 4 |
Rotatable Bond : 3 |
Rings Closures : 3 |
Small Rings : 3 |
Aromatic Rings : 2 |
Aromatic Atoms : 12 |
Sp3Atoms : 5 |
StereoCon : |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 100-16-3 | low | high | none | C6H7N3O2 | 153.141 | -9.8627 |
| 100022-13-7 | none | none | none | HCl.C20H21NO4 | 339.39 | 2.3133 |
| 100-41-4 | high | high | high | C8H10 | 106.167 | -2.68 |
| 100021-79-2 | none | high | high | C16H32O2.C2H8N2 | 256.428 | -25.216 |
| 100004-81-7 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
| 10002-37-6 | none | none | none | C9H16N2O | 168.239 | -3.8085 |
| 1000017-98-0 | none | none | none | C8H4N2O2BrCl | 275.489 | -2.5326 |
| 1000339-36-5 | none | none | none | C16H19NO3S | 305.397 | -3.4866 |
| 100-57-2 | high | low | low | C6H6OHg | 294.703 | -2.3891 |
| 1000018-48-3 | none | none | none | C12H15NO4S | 269.32 | 1.5148 |
| 1000018-52-9 | none | none | none | C11H12N2O2S2 | 268.36 | 1.3179 |
| 1000339-30-9 | none | none | none | C8H10N3Cl | 183.641 | 2.1 |
| 100-86-7 | none | none | none | C10H14O | 150.22 | -2.4187 |
| 100-87-8 | none | none | none | C7H8O3S | 172.204 | -10.732 |
| 1000018-40-5 | low | high | none | C11H16N2O2S | 240.326 | 1.4856 |
| 100008-36-4 | none | none | none | C17H22O2 | 258.36 | -5.6379 |
| 1000171-05-0 | none | none | none | C27H37O3P | 440.562 | -24.592 |
| 100009-92-5 | none | none | none | C20H23NO4 | 341.406 | 4.6216 |
| 100012-67-7 | high | high | high | C12H12O5 | 236.222 | -19.846 |
| 10-00-4 | none | none | none | C28H34O8 | 498.57 | -4.8409 |
| 1000-16-4 | none | none | none | C13H30NO3P | 279.359 | -34.244 |
| 10-35-5 | none | none | none | C4H6O2BrF | 184.992 | -23.473 |
| 1000-58-4 | high | high | high | C4H8Cl4Si | 226.006 | -54.611 |
| 100020-95-9 | high | none | low | C12H17OCl | 212.719 | -11.962 |
| 100005-44-5 | high | none | low | C7H5O2ClS | 188.634 | -11.771 |
| 100031-88-7 | none | none | high | C10H30O3Si4 | 310.689 | -53.619 |
| 1000068-25-6 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |
| 1000339-33-2 | none | none | none | C10H11NClF | 199.655 | 0.76 |
| 100-33-4 | none | none | none | C19H24N4O2 | 340.426 | -7.2784 |
| 1000-69-7 | high | none | low | C7H18SSn | 252.996 | -9.6969 |
| 100031-92-3 | none | none | high | C10H30OSi4 | 278.691 | -53.619 |
| 100-46-9 | none | none | none | C7H9N | 107.155 | -2.0712 |
| 100-15-2 | none | high | none | C7H8N2O2 | 152.153 | -5.7806 |
| 1000018-22-3 | none | none | none | C16H22N3O4Br | 400.272 | -33.051 |
| 1000166-63-1 | none | high | none | C20H23N8O2Br | 487.361 | -0.90793 |
| 100-89-0 | none | none | low | C18H36O6B2 | 370.1 | -16.157 |
| 100031-76-3 | none | none | none | C30H44NO8P | 577.652 | -46.719 |
| 100027-33-6 | none | none | none | I.C21H27N2O | 323.458 | 3.6949 |
| 100-22-1 | high | high | none | C10H16N2 | 164.251 | 0.40939 |
| 100-77-6 | none | none | none | C6H4N2Cl.Cl | 139.565 | -4.1248 |
| 100-11-8 | low | high | none | C7H6NO2Br | 216.034 | -13.162 |
| 100021-46-3 | none | none | none | C9H11NO2 | 165.191 | -3.1955 |
| 100-66-3 | high | none | high | C7H8O | 108.14 | -2.0846 |
| 100-48-1 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 1000269-65-7 | none | none | none | C12H19N3 | 205.304 | 0.25629 |
| 100004-79-3 | none | none | none | C13H11NO2 | 213.235 | -1.5864 |
| 1000-91-5 | none | none | high | C5H14OSi | 118.251 | -35.679 |
| 100016-73-7 | high | high | high | C6H5OCl.C10H16O.CH2O | 152.236 | -3.7075 |
| 100019-40-7 | none | none | none | C14H15NO3 | 245.277 | -1.947 |
| 100-01-6 | none | none | none | C6H6N2O2 | 138.126 | -7.2389 |
| 10001-08-8 | none | none | high | C11H22N2O | 198.309 | -3.1037 |
| 100004-94-2 | none | none | none | C13H11NO2 | 213.235 | -1.5864 |
| 10-31-2001 | none | none | none | C21H28NO6P | 421.428 | -10.542 |
| 100-02-7 | none | none | none | C6H5NO3 | 139.11 | -7.5665 |
| 100-73-2 | high | none | none | C6H8O2 | 112.128 | -6.3422 |
| 017257-81-7 | none | none | none | C6H10O2 | 114.143 | 0.9106 |
| 10003-67-5 | none | none | none | C33H62O6 | 554.849 | -22.973 |
| 1000304-40-4 | none | none | none | C11H17NO | 179.262 | 2.2651 |
| 100-93-6 | high | high | high | C19H18N2O2S | 338.43 | -12.848 |
| 100023-32-3 | high | high | none | CH3O4S.C20H19N2O | 303.384 | 0.7545 |