Chemical : (2-(Henicos-12-enyl)-5H-oxazol-4-ylidene)dimethylene di(docos-13-enoate)
Casrn : 94107-47-8 |
MolName : (2-(Henicos-12-enyl)-5H-oxazol-4-ylidene)dimethylene di(docos-13-enoate) |
MolecularFormula : C70H129NO5 |
Smiles : CCCCCCCC/C=C/CCCCCCCCCCCC(OCC1(COC(CCCCCCCCCCC/C=C/CCCCCCCC)=O)N=C(CCCCCCCCCCC/C=C/CCCCCCCC)OC1)=O |
InChI : InChI=1S/C70H129NO5/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-52-55-58-61-67-71-70(64-74-67,65-75-68(72)62-59-56-53-50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2)66-76-69(73)63-60-57-54-51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3/h25-30H,4-24 |
InChIK : SGMFRIBMQCRZKU-UHFFFAOYSA-N |
CanonicalSyTyLFy : 5b3c8deb6cec3b11 |
TotalMolweight : 1064.8 |
Molweight : 1064.8 |
MonoisotopicMass : 1063.98707 |
CLogP : 26.001 |
CLogS : -16.598 |
H Acceptors : 6 |
TotalSurfaceArea : 999.48 |
Relative PSA : 0.067625 |
PolarSurfaceArea : 74.19 |
Druglikeness : -31.7 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : |
Shape Index : 0.64474 |
Molecula Flexibility : 0.5675 |
Molecular Complexity : 0.7659 |
Fragments : 1 |
Non HAtoms : 76 |
NonCHAtoms : 6 |
Electronegative Atoms : 6 |
Rotatable Bond : 63 |
Rings Closures : 1 |
Small Rings : 1 |
Sp3Atoms : 64 |
Symmetricatoms : 25 |
StereoCon : |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 10002-97-8 | none | none | none | C18H30O2 | 278.434 | 0.24997 |
| 1000339-36-5 | none | none | none | C16H19NO3S | 305.397 | -3.4866 |
| 100005-01-4 | none | none | high | C8H21BrSSi2 | 285.397 | -52.815 |
| 1000-82-4 | low | high | high | C2H6N2O2 | 90.0816 | 0.41759 |
| 1000339-33-2 | none | none | none | C10H11NClF | 199.655 | 0.76 |
| 10001-52-2 | high | high | none | C11H10N6O3S | 306.305 | 6.7202 |
| 100-53-8 | none | high | high | C7H8S | 124.207 | -6.3177 |
| 10001-43-1 | none | none | none | C15H18N6O2 | 314.348 | 4.1828 |
| 1000068-25-6 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |
| 1000-41-5 | none | none | low | C10H18O | 154.252 | -9.05 |
| 100-12-9 | none | none | none | C8H9NO2 | 151.164 | -7.7443 |
| 100011-00-5 | none | none | none | C15H24O2 | 236.354 | -18.044 |
| 1000018-50-7 | none | none | none | C13H16N2O4 | 264.28 | -7.3568 |
| 100009-88-9 | none | none | none | C18H45N7 | 359.604 | -4.1108 |
| 1000068-23-4 | none | low | none | C14H18NO5B | 291.11 | -44.603 |
| 100027-27-8 | none | none | none | CH3I.C20H24N2 | 292.425 | 3.4994 |
| 100-82-3 | none | none | none | C7H8NF | 125.146 | -3.4112 |
| 100-06-1 | none | none | none | C9H10O2 | 150.176 | -1.6836 |
| 100-73-2 | high | none | none | C6H8O2 | 112.128 | -6.3422 |
| 1000296-70-7 | none | none | none | C19H27NO7S3 | 477.621 | 3.1322 |
| 100-89-0 | none | none | low | C18H36O6B2 | 370.1 | -16.157 |
| 100003-81-4 | high | high | none | C8H7N2OClS | 214.676 | 1.4208 |
| 100-09-4 | none | none | none | C8H8O3 | 152.149 | -1.597 |
| 10000-20-1 | none | low | high | C12H32N2Si2 | 260.572 | -64.51 |
| 1000-67-5 | none | none | high | C4H9O4S.Na | 153.177 | -10.412 |
| 100-74-3 | high | none | high | C6H13NO | 115.175 | 3.7593 |
| 1000339-52-5 | none | none | none | C7H3N2O2F | 166.111 | -12.761 |
| 100-34-5 | none | none | none | Cl.C6H5N2 | 105.12 | -4.365 |
| 10003-69-7 | none | none | none | C10H14O8S4 | 390.477 | 0.2775 |
| 1000160-75-7 | none | none | low | C14H17O2BS | 260.164 | -20.35 |
| 100004-81-7 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
| 100016-58-8 | none | high | none | C19H19NO5 | 341.362 | 1.8385 |
| 100012-49-5 | none | none | none | C10H2O4Br4 | 505.738 | -8.4981 |
| 100021-82-7 | none | none | none | H3O4P.C18H38N2O | 298.513 | -22.282 |
| 10003-94-8 | none | none | none | C9H16N2O18P4 | 564.118 | -31.509 |
| 100-91-4 | none | none | high | C17H25NO3 | 291.39 | 3.3475 |
| 100-13-0 | none | none | low | C8H7NO2 | 149.149 | -10.212 |
| 10000-51-8 | none | none | none | C14H15NO3 | 245.277 | 0.10503 |
| 100-99-2 | none | none | low | C12H27Al | 198.328 | -22.009 |
| 1000269-68-0 | none | none | none | C14H24N4 | 248.373 | 0.99367 |
| 100008-89-7 | none | none | none | C11H10N4O3 | 246.225 | -1.8465 |
| 1000279-69-5 | none | none | none | C20H19N2O3ClS | 402.901 | 5.7907 |
| 1000-57-3 | high | none | low | C6H16SSn | 238.969 | -7.4261 |
| 1000-40-4 | high | none | low | C10H24S2Sn | 327.143 | -7.0269 |
| 1000017-93-5 | none | none | none | C8H5N2O2Cl | 196.593 | 2.9136 |
| 1000339-25-2 | none | none | none | C14H8N2OBrF | 319.133 | -1.9975 |
| 1000018-40-5 | low | high | none | C11H16N2O2S | 240.326 | 1.4856 |
| 1000018-59-6 | none | none | low | C10H15O2BrS | 279.197 | -14.078 |
| 1000025-59-1 | none | none | none | C14H11O3Cl | 262.691 | -1.449 |
| 1000018-44-9 | none | none | none | C13H16N2O5 | 280.279 | -2.3885 |
| 100-16-3 | low | high | none | C6H7N3O2 | 153.141 | -9.8627 |
| 100-85-6 | none | none | none | HO.C10H16N | 150.244 | -2.6575 |
| 1000160-97-3 | none | none | none | C24H28N2O3.C11H8O3 | 392.497 | 1.9926 |
| 1000-56-2 | none | none | none | C3H7O4S.Na | 139.151 | -6.9141 |
| 100-54-9 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 100020-83-5 | none | none | low | C7H11O3B | 153.972 | -20.814 |
| 1000-84-6 | none | none | high | C4H9NO | 87.1215 | -6.3779 |
| 1000068-42-7 | none | none | none | C10H11NO3BrFS | 324.169 | -2.2263 |
| 100-29-8 | none | none | none | C8H9NO3 | 167.163 | -8.928 |
| 100031-76-3 | none | none | none | C30H44NO8P | 577.652 | -46.719 |
2 Click to Load Molecule - (2-(Henicos-12-enyl)-5H-oxazol-4-ylidene)dimethylene di(docos-13-enoate)
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