Chemical : (2-Henicosyl-5H-oxazol-4-ylidene)dimethylene di(docosanoate)
Casrn : 89036-54-4 |
MolName : (2-Henicosyl-5H-oxazol-4-ylidene)dimethylene di(docosanoate) |
MolecularFormula : C70H135NO5 |
Smiles : CCCCCCCCCCCCCCCCCCCCCC(OCC1(COC(CCCCCCCCCCCCCCCCCCCCC)=O)N=C(CCCCCCCCCCCCCCCCCCCCC)OC1)=O |
InChI : InChI=1S/C70H135NO5/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/h4-66H2,1-3H |
InChIK : VFNCJBYJJVLQGT-UHFFFAOYSA-N |
CanonicalSyTyLFy : 78e23c629181353f |
TotalMolweight : 1070.84 |
Molweight : 1070.84 |
MonoisotopicMass : 1070.03402 |
CLogP : 26.758 |
CLogS : -17.282 |
H Acceptors : 6 |
TotalSurfaceArea : 1002.5 |
Relative PSA : 0.067419 |
PolarSurfaceArea : 74.19 |
Druglikeness : -27.863 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : |
Shape Index : 0.64474 |
Molecula Flexibility : 0.55016 |
Molecular Complexity : 0.7659 |
Fragments : 1 |
Non HAtoms : 76 |
NonCHAtoms : 6 |
Electronegative Atoms : 6 |
Rotatable Bond : 66 |
Rings Closures : 1 |
Small Rings : 1 |
Sp3Atoms : 70 |
Symmetricatoms : 25 |
StereoCon : |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 100021-84-9 | high | high | high | H3O4P.C18H36O2.C2H8N2 | 284.482 | -25.216 |
| 100016-73-7 | high | high | high | C6H5OCl.C10H16O.CH2O | 152.236 | -3.7075 |
| 100007-62-3 | none | none | high | C8H13NO | 139.197 | -8.1398 |
| 1000339-29-6 | none | none | none | C14H15N2OBr | 307.19 | -5.8756 |
| 10001-52-2 | high | high | none | C11H10N6O3S | 306.305 | 6.7202 |
| 100031-92-3 | none | none | high | C10H30OSi4 | 278.691 | -53.619 |
| 100-07-2 | high | high | low | C8H7O2Cl | 170.595 | -10.49 |
| 1000000-13-4 | high | high | high | C21H28O12 | 472.441 | -0.17986 |
| 10003-95-9 | none | none | none | C10H18N2O17P4 | 562.146 | -25.989 |
| 10002-97-8 | none | none | none | C18H30O2 | 278.434 | 0.24997 |
| 1000303-67-2 | none | none | none | C6H8N2O | 124.143 | 2.717 |
| 10003-94-8 | none | none | none | C9H16N2O18P4 | 564.118 | -31.509 |
| 100007-40-7 | none | none | none | C31H42N4O7 | 582.695 | -0.42167 |
| 1000018-13-2 | none | none | none | C11H14NO2Br | 272.141 | -5.4951 |
| 1000018-49-4 | none | none | none | C14H19NO5S | 313.373 | 2.5797 |
| 10003-73-3 | none | none | none | HCl.C7H10N2 | 122.17 | -2.0712 |
| 1000018-23-4 | none | none | none | C12H17N3O3 | 251.285 | 2.8124 |
| 100-90-3 | none | none | none | C14H16N4O3S | 320.372 | 4.7301 |
| 1000269-51-1 | none | none | none | C13H12NO4B | 257.052 | -12.285 |
| 100-50-5 | none | none | high | C7H10O | 110.155 | -9.6048 |
| 100005-79-6 | none | none | none | C12H9NS | 199.276 | -2.6106 |
| 100-62-9 | low | none | none | C7H7N | 105.14 | -1.1924 |
| 10000-20-1 | none | low | high | C12H32N2Si2 | 260.572 | -64.51 |
| 100-58-3 | none | none | none | Br.C6H5Mg | 101.411 | -2.3575 |
| 100-27-6 | low | none | none | C8H9NO3 | 167.163 | -9.2735 |
| 1000339-54-7 | none | none | none | C9H7O2F3 | 204.147 | -11.176 |
| 100007-87-2 | none | none | none | C16H9N2OBr | 325.164 | 0.88714 |
| 1000017-97-9 | none | none | none | C10H11N3O2 | 205.216 | -1.3937 |
| 1000304-40-4 | none | none | none | C11H17NO | 179.262 | 2.2651 |
| 10-31-2001 | none | none | none | C21H28NO6P | 421.428 | -10.542 |
| 1000018-25-6 | none | none | none | C13H24N2O6S | 336.408 | -32.405 |
| 100-32-3 | none | none | none | C12H8N2O4S2 | 308.338 | -7.3436 |
| 100-87-8 | none | none | none | C7H8O3S | 172.204 | -10.732 |
| 100010-02-4 | none | none | none | C14H23NO | 221.343 | -6.1109 |
| 1000018-26-7 | none | none | none | C16H23NO3 | 277.363 | -15.052 |
| 100-92-5 | none | none | none | C11H17N | 163.263 | 1.1672 |
| 100017-22-9 | high | high | high | C5H8O2 | 100.117 | -8.1063 |
| 1000068-42-7 | none | none | none | C10H11NO3BrFS | 324.169 | -2.2263 |
| 100001-06-7 | none | none | none | I.C20H28NO | 298.448 | -2.3411 |
| 1000018-71-2 | none | none | high | C14H19N3O4 | 293.322 | -2.5213 |
| 1000339-26-3 | none | none | none | C14H7N2OBrCl2 | 370.033 | -0.59356 |
| 1000068-25-6 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |
| 100-34-5 | none | none | none | Cl.C6H5N2 | 105.12 | -4.365 |
| 100-26-5 | none | none | none | C7H5NO4 | 167.12 | -1.5746 |
| 100021-81-6 | none | none | none | H3O4P.C20H42N2O | 326.566 | -22.282 |
| 100005-12-7 | none | none | low | C11H10NCl | 191.66 | 2.2675 |
| 100-51-6 | high | high | high | C7H8O | 108.14 | -2.2456 |
| 1000017-92-4 | none | none | none | C6H4NBr2Cl | 285.366 | -3.6 |
| 1000-36-8 | none | none | none | C11H25O3P | 236.29 | -27.011 |
| 100020-34-6 | none | none | none | C13H18S2 | 238.418 | -0.23079 |
| 100-20-9 | high | none | low | C8H4O2Cl2 | 203.024 | -10.706 |
| 100-93-6 | high | high | high | C19H18N2O2S | 338.43 | -12.848 |
| 100003-85-8 | high | high | none | C13H8N2OCl2S | 311.192 | 1.0858 |
| 100-25-4 | none | none | none | C6H4N2O4 | 168.108 | -7.74 |
| 1000160-96-2 | none | none | none | C24H28N2O3.C2H4O2 | 392.497 | 1.9926 |
| 1000018-07-4 | none | none | none | C14H13N3O | 239.277 | 1.9531 |
| 10003-67-5 | none | none | none | C33H62O6 | 554.849 | -22.973 |
| 100021-05-4 | none | none | none | C21H28O2 | 312.451 | 0.95307 |
| 1000018-21-2 | none | none | none | C17H25N3O6S | 399.467 | -41.344 |
| 1000339-25-2 | none | none | none | C14H8N2OBrF | 319.133 | -1.9975 |