Chemical : (2-Methyl-1,3-phenylene)bis[(3-[(prop-2-enoyl)oxy]-2-{[(prop-2-enoyl)oxy]methyl}propane-1,2-diyl)-4-hydroxy-2H-1,3-oxazete-2,2-diyl] diprop-2-enoate
Casrn : 51160-64-6 |
MolName : (2-Methyl-1,3-phenylene)bis[(3-[(prop-2-enoyl)oxy]-2-{[(prop-2-enoyl)oxy]methyl}propane-1,2-diyl)-4-hydroxy-2H-1,3-oxazete-2,2-diyl] diprop-2-enoate |
MolecularFormula : C37H38N2O16 |
Smiles : Cc1c(CC(COC(C=C)=O)(COC(C=C)=O)C2(OC(C=C)=O)OC(O)=N2)cccc1CC(COC(C=C)=O)(COC(C=C)=O)C1(OC(C=C)=O)OC(O)=N1 |
InChI : InChI=1S/C37H38N2O16/c1-8-26(40)48-19-34(20-49-27(41)9-2,36(38-32(46)54-36)52-30(44)12-5)17-24-15-14-16-25(23(24)7)18-35(21-50-28(42)10-3,22-51-29(43)11-4)37(39-33(47)55-37)53-31(45)13-6/h8-16H,1-6,17-22H2,7H3,(H,38,46)(H,39,47) |
InChIK : DTXFQHLOVOYBLF-UHFFFAOYSA-N |
CanonicalSyTyLFy : 9701040fd1be404c |
TotalMolweight : 766.707 |
Molweight : 766.707 |
MonoisotopicMass : 766.222138 |
CLogP : 5.4391 |
CLogS : -5.866 |
H Acceptors : 18 |
H Donors : 2 |
TotalSurfaceArea : 575.1 |
Relative PSA : 0.36074 |
PolarSurfaceArea : 241.44 |
Druglikeness : -11.283 |
Mutagenic : high |
Tumorigenic : high |
Reproductive Effective : high |
Irritant : low |
Nasty Functions : |
Shape Index : 0.30909 |
Molecula Flexibility : 0.51819 |
Molecular Complexity : 0.96327 |
Fragments : 1 |
Non HAtoms : 55 |
NonCHAtoms : 18 |
Electronegative Atoms : 18 |
StereoCenters : 2 |
Rotatable Bond : 28 |
Rings Closures : 3 |
Small Rings : 3 |
Aromatic Rings : 1 |
Aromatic Atoms : 6 |
Sp3Atoms : 21 |
Symmetricatoms : 32 |
StereoCon : unknown chirality |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 1000339-36-5 | none | none | none | C16H19NO3S | 305.397 | -3.4866 |
| 100005-01-4 | none | none | high | C8H21BrSSi2 | 285.397 | -52.815 |
| 1000339-29-6 | none | none | none | C14H15N2OBr | 307.19 | -5.8756 |
| 017257-81-7 | none | none | none | C6H10O2 | 114.143 | 0.9106 |
| 100-79-8 | none | low | none | C6H12O3 | 132.158 | -9.8672 |
| 1000166-63-1 | none | high | none | C20H23N8O2Br | 487.361 | -0.90793 |
| 100008-90-0 | none | none | none | C12H11N3O3 | 245.237 | -1.9187 |
| 100-41-4 | high | high | high | C8H10 | 106.167 | -2.68 |
| 100-21-0 | high | none | high | C8H6O4 | 166.132 | -1.8442 |
| 100-46-9 | none | none | none | C7H9N | 107.155 | -2.0712 |
| 100018-96-0 | high | high | none | C20H39O2I | 438.428 | -31.232 |
| 1000017-92-4 | none | none | none | C6H4NBr2Cl | 285.366 | -3.6 |
| 100-02-7 | none | none | none | C6H5NO3 | 139.11 | -7.5665 |
| 100031-98-9 | none | none | high | C12H29O4F3Si4 | 406.696 | -100.78 |
| 100010-21-7 | none | none | none | C14H21NO | 219.327 | -4.2999 |
| 100-89-0 | none | none | low | C18H36O6B2 | 370.1 | -16.157 |
| 100-66-3 | high | none | high | C7H8O | 108.14 | -2.0846 |
| 1000018-70-1 | none | none | none | C15H18N2O6 | 322.316 | -6.5762 |
| 100027-33-6 | none | none | none | I.C21H27N2O | 323.458 | 3.6949 |
| 100004-93-1 | none | high | none | C16H11NO2 | 249.268 | -1.5746 |
| 100011-01-6 | none | none | none | C9H18O2 | 158.24 | -2.3462 |
| 100033-28-1 | low | none | high | C6H9N7 | 179.186 | -2.3035 |
| 1000017-93-5 | none | none | none | C8H5N2O2Cl | 196.593 | 2.9136 |
| 1000-44-8 | high | high | low | C7H7Cl | 126.586 | -8.5908 |
| 100032-79-9 | none | high | none | C6H6N3O2Br.HCl | 232.037 | -11.653 |
| 100-29-8 | none | none | none | C8H9NO3 | 167.163 | -8.928 |
| 1000010-11-6 | none | none | none | C28H44N2O2 | 440.669 | -21.689 |
| 10002-06-9 | none | none | none | C10H8N3ClS | 237.714 | 2.0874 |
| 1000018-48-3 | none | none | none | C12H15NO4S | 269.32 | 1.5148 |
| 1000-50-6 | none | none | high | C6H15ClSi | 150.724 | -84.768 |
| 10-00-4 | none | none | none | C28H34O8 | 498.57 | -4.8409 |
| 100-61-8 | high | none | none | C7H9N | 107.155 | -0.23765 |
| 1000018-49-4 | none | none | none | C14H19NO5S | 313.373 | 2.5797 |
| 100021-79-2 | none | high | high | C16H32O2.C2H8N2 | 256.428 | -25.216 |
| 1000269-65-7 | none | none | none | C12H19N3 | 205.304 | 0.25629 |
| 1000339-26-3 | none | none | none | C14H7N2OBrCl2 | 370.033 | -0.59356 |
| 1000018-44-9 | none | none | none | C13H16N2O5 | 280.279 | -2.3885 |
| 100005-12-7 | none | none | low | C11H10NCl | 191.66 | 2.2675 |
| 1000339-33-2 | none | none | none | C10H11NClF | 199.655 | 0.76 |
| 100-96-9 | high | none | none | C7H10N2O | 138.169 | -1.7412 |
| 100001-06-7 | none | none | none | I.C20H28NO | 298.448 | -2.3411 |
| 100023-32-3 | high | high | none | CH3O4S.C20H19N2O | 303.384 | 0.7545 |
| 100007-57-6 | none | none | none | C72H113N19O24S6 | 1821.19 | -13.821 |
| 100-48-1 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 1000018-71-2 | none | none | high | C14H19N3O4 | 293.322 | -2.5213 |
| 100-17-4 | none | none | none | C7H7NO3 | 153.137 | -7.2945 |
| 1000160-97-3 | none | none | none | C24H28N2O3.C11H8O3 | 392.497 | 1.9926 |
| 100010-02-4 | none | none | none | C14H23NO | 221.343 | -6.1109 |
| 100-68-5 | none | none | none | C7H8S | 124.207 | -1.735 |
| 100-38-9 | none | none | high | C6H15NS | 133.258 | 0.17671 |
| 1000339-28-5 | none | none | none | C14H8N2OBrCl | 335.588 | -0.59356 |
| 10001-30-6 | none | none | none | C17H14O4 | 282.294 | -0.8408 |
| 100-82-3 | none | none | none | C7H8NF | 125.146 | -3.4112 |
| 1000068-25-6 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |
| 10000-51-8 | none | none | none | C14H15NO3 | 245.277 | 0.10503 |
| 1000-40-4 | high | none | low | C10H24S2Sn | 327.143 | -7.0269 |
| 100007-62-3 | none | none | high | C8H13NO | 139.197 | -8.1398 |
| 1000339-31-0 | none | none | high | C12H16NCl | 209.719 | 0.65299 |
| 10003-94-8 | none | none | none | C9H16N2O18P4 | 564.118 | -31.509 |
| 10003-67-5 | none | none | none | C33H62O6 | 554.849 | -22.973 |
2 Click to Load Molecule - (2-Methyl-1,3-phenylene)bis[(3-[(prop-2-enoyl)oxy]-2-{[(prop-2-enoyl)oxy]methyl}propane-1,2-diyl)-4-hydroxy-2H-1,3-oxazete-2,2-diyl] diprop-2-enoate
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