Chemical : (1,3-Dioxo-1,3,4,5,6,7-hexahydro-2H-isoindol-2-yl)methyl octahydro-3aH-4,7-methanoindene-3a-carboxylate
Casrn : 109525-51-1 |
MolName : (1,3-Dioxo-1,3,4,5,6,7-hexahydro-2H-isoindol-2-yl)methyl octahydro-3aH-4,7-methanoindene-3a-carboxylate |
MolecularFormula : C20H25NO4 |
Smiles : O=C([C@@]1(CCC2)[C@H]2[C@H]2C[C@@H]1CC2)OCN(C(C1=C2CCCC1)=O)C2=O |
InChI : InChI=1S/C20H25NO4/c22-17-14-4-1-2-5-15(14)18(23)21(17)11-25-19(24)20-9-3-6-16(20)12-7-8-13(20)10-12/h12-13,16H,1-11H2/t12-,13-,16+,20+/m0/s1 |
InChIK : ILRJUVIRZNSPPP-LVUHPAMQSA-N |
CanonicalSyTyLFy : cdc655fbdaaa2582 |
TotalMolweight : 343.421 |
Molweight : 343.421 |
MonoisotopicMass : 343.178359 |
CLogP : 2.3995 |
CLogS : -3.99 |
H Acceptors : 5 |
TotalSurfaceArea : 241.74 |
Relative PSA : 0.21788 |
PolarSurfaceArea : 63.68 |
Druglikeness : -2.2003 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : high |
Nasty Functions : |
Shape Index : 0.48 |
Molecula Flexibility : 0.44455 |
Molecular Complexity : 0.89368 |
Fragments : 1 |
Non HAtoms : 25 |
NonCHAtoms : 5 |
Electronegative Atoms : 5 |
StereoCenters : 4 |
Rotatable Bond : 4 |
Rings Closures : 5 |
Small Rings : 6 |
Sp3Atoms : 16 |
Symmetricatoms : 5 |
Amides : 1 |
StereoCon : this enantiomer |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 100-58-3 | none | none | none | Br.C6H5Mg | 101.411 | -2.3575 |
| 1000-63-1 | none | none | high | C8H18O | 130.23 | -19.78 |
| 100-83-4 | high | none | low | C7H6O2 | 122.123 | -4.1407 |
| 100004-81-7 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
| 100031-88-7 | none | none | high | C10H30O3Si4 | 310.689 | -53.619 |
| 100-95-8 | none | none | none | Cl.C23H41N2O | 361.592 | -17.647 |
| 1000018-22-3 | none | none | none | C16H22N3O4Br | 400.272 | -33.051 |
| 100-77-6 | none | none | none | C6H4N2Cl.Cl | 139.565 | -4.1248 |
| 100-38-9 | none | none | high | C6H15NS | 133.258 | 0.17671 |
| 1000068-23-4 | none | low | none | C14H18NO5B | 291.11 | -44.603 |
| 1000018-39-2 | high | high | low | C13H20N2O2S | 268.38 | 1.9315 |
| 100-19-6 | none | none | none | C8H7NO3 | 165.148 | -7.0365 |
| 100004-78-2 | none | none | none | C16H11NO2 | 249.268 | -1.5746 |
| 1000017-98-0 | none | none | none | C8H4N2O2BrCl | 275.489 | -2.5326 |
| 10002-37-6 | none | none | none | C9H16N2O | 168.239 | -3.8085 |
| 1000339-52-5 | none | none | none | C7H3N2O2F | 166.111 | -12.761 |
| 100-44-7 | high | high | none | C7H7Cl | 126.586 | -2.365 |
| 100-97-0 | high | high | high | C6H12N4 | 140.189 | 1.5849 |
| 100-29-8 | none | none | none | C8H9NO3 | 167.163 | -8.928 |
| 100033-12-3 | none | none | none | C11H10N3O2Br | 296.123 | -13.354 |
| 1000-87-9 | none | none | none | C7H12 | 96.1723 | -2.6557 |
| 100021-82-7 | none | none | none | H3O4P.C18H38N2O | 298.513 | -22.282 |
| 100-22-1 | high | high | none | C10H16N2 | 164.251 | 0.40939 |
| 100-65-2 | high | none | none | C6H7NO | 109.128 | -1.548 |
| 1000339-27-4 | none | none | none | C14H8N3O3Br | 346.14 | -5.8142 |
| 1000-70-0 | none | low | high | C7H18N2Si2 | 186.406 | -43.673 |
| 1000018-21-2 | none | none | none | C17H25N3O6S | 399.467 | -41.344 |
| 1000010-11-6 | none | none | none | C28H44N2O2 | 440.669 | -21.689 |
| 10002-30-9 | none | none | none | C12H9NOS | 215.275 | 0.083087 |
| 100005-44-5 | high | none | low | C7H5O2ClS | 188.634 | -11.771 |
| 100004-54-4 | none | high | none | C4H8Te | 183.708 | -3.9699 |
| 100016-73-7 | high | high | high | C6H5OCl.C10H16O.CH2O | 152.236 | -3.7075 |
| 1000018-25-6 | none | none | none | C13H24N2O6S | 336.408 | -32.405 |
| 100-74-3 | high | none | high | C6H13NO | 115.175 | 3.7593 |
| 10003-95-9 | none | none | none | C10H18N2O17P4 | 562.146 | -25.989 |
| 100018-96-0 | high | high | none | C20H39O2I | 438.428 | -31.232 |
| 1000068-25-6 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |
| 1000-46-0 | none | none | none | C7H18Ge | 174.83 | -4.6976 |
| 1000017-97-9 | none | none | none | C10H11N3O2 | 205.216 | -1.3937 |
| 100004-95-3 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
| 1000339-36-5 | none | none | none | C16H19NO3S | 305.397 | -3.4866 |
| 100007-87-2 | none | none | none | C16H9N2OBr | 325.164 | 0.88714 |
| 100-06-1 | none | none | none | C9H10O2 | 150.176 | -1.6836 |
| 1000339-45-6 | none | none | high | C8H14O2F2 | 180.193 | -28.199 |
| 100017-22-9 | high | high | high | C5H8O2 | 100.117 | -8.1063 |
| 1000279-69-5 | none | none | none | C20H19N2O3ClS | 402.901 | 5.7907 |
| 100-49-2 | none | none | none | C7H14O | 114.187 | -9.3679 |
| 100020-83-5 | none | none | low | C7H11O3B | 153.972 | -20.814 |
| 10003-67-5 | none | none | none | C33H62O6 | 554.849 | -22.973 |
| 100013-07-8 | none | none | none | C18H32B.Li | 259.263 | -11.013 |
| 1000304-40-4 | none | none | none | C11H17NO | 179.262 | 2.2651 |
| 100005-12-7 | none | none | low | C11H10NCl | 191.66 | 2.2675 |
| 1000120-98-8 | high | none | high | C230H305N67O122P19S19 | 7158.06 | -20.81 |
| 10003-69-7 | none | none | none | C10H14O8S4 | 390.477 | 0.2775 |
| 1000339-26-3 | none | none | none | C14H7N2OBrCl2 | 370.033 | -0.59356 |
| 1000-86-8 | none | none | none | C7H12 | 96.1723 | -10.397 |
| 1000058-38-7 | none | none | none | C11H12N2O2 | 204.228 | -4.6529 |
| 1000017-94-6 | none | none | none | C8H5N2O2Cl | 196.593 | 2.9136 |
| 100031-92-3 | none | none | high | C10H30OSi4 | 278.691 | -53.619 |
| 100010-99-9 | none | none | none | C11H24O2 | 188.31 | -23.185 |
2 Click to Load Molecule - (1,3-Dioxo-1,3,4,5,6,7-hexahydro-2H-isoindol-2-yl)methyl octahydro-3aH-4,7-methanoindene-3a-carboxylate
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