Chemical : (2,2-Dimethyl-1,3-dioxolan-4-yl)methyl methyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
Casrn : 108914-31-4 |
MolName : (2,2-Dimethyl-1,3-dioxolan-4-yl)methyl methyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate |
MolecularFormula : C22H26N2O8 |
Smiles : CC1(C)OC(COC(C(C2c3cccc([N+]([O-])=O)c3)=C(C)NC(C)=C2C(OC)=O)=O)CO1 |
InChI : InChI=1S/C22H26N2O8/c1-12-17(20(25)29-5)19(14-7-6-8-15(9-14)24(27)28)18(13(2)23-12)21(26)30-10-16-11-31-22(3,4)32-16/h6-9,16,19,23H,10-11H2,1-5H3 |
InChIK : YXHSDVFQANABCJ-UHFFFAOYSA-N |
CanonicalSyTyLFy : c7e85a9a565d51ed |
TotalMolweight : 446.454 |
Molweight : 446.454 |
MonoisotopicMass : 446.168918 |
CLogP : 1.7805 |
CLogS : -3.866 |
H Acceptors : 10 |
H Donors : 1 |
TotalSurfaceArea : 326.96 |
Relative PSA : 0.33019 |
PolarSurfaceArea : 128.91 |
Druglikeness : -10.01 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : aromatic nitro |
Shape Index : 0.4375 |
Molecula Flexibility : 0.46035 |
Molecular Complexity : 0.88047 |
Fragments : 1 |
Non HAtoms : 32 |
NonCHAtoms : 10 |
Electronegative Atoms : 10 |
StereoCenters : 2 |
Rotatable Bond : 8 |
Rings Closures : 3 |
Small Rings : 3 |
Aromatic Rings : 1 |
Aromatic Atoms : 6 |
Sp3Atoms : 15 |
Symmetricatoms : 1 |
AcidicOxygens : 1 |
StereoCon : unknown chirality |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 1000339-45-6 | none | none | high | C8H14O2F2 | 180.193 | -28.199 |
| 100008-84-2 | none | none | none | C22H14N2O2 | 338.365 | 3.1859 |
| 100012-49-5 | none | none | none | C10H2O4Br4 | 505.738 | -8.4981 |
| 1000269-71-5 | none | none | high | C12H18N2O2 | 222.287 | -10.925 |
| 100011-00-5 | none | none | none | C15H24O2 | 236.354 | -18.044 |
| 100-39-0 | high | high | none | C7H7Br | 171.037 | -7.8241 |
| 100-17-4 | none | none | none | C7H7NO3 | 153.137 | -7.2945 |
| 1000339-36-5 | none | none | none | C16H19NO3S | 305.397 | -3.4866 |
| 1000279-69-5 | none | none | none | C20H19N2O3ClS | 402.901 | 5.7907 |
| 100005-12-7 | none | none | low | C11H10NCl | 191.66 | 2.2675 |
| 100-27-6 | low | none | none | C8H9NO3 | 167.163 | -9.2735 |
| 100-89-0 | none | none | low | C18H36O6B2 | 370.1 | -16.157 |
| 100-77-6 | none | none | none | C6H4N2Cl.Cl | 139.565 | -4.1248 |
| 100-49-2 | none | none | none | C7H14O | 114.187 | -9.3679 |
| 1000339-30-9 | none | none | none | C8H10N3Cl | 183.641 | 2.1 |
| 100010-00-2 | none | none | none | C20H23NO5 | 357.405 | -3.7157 |
| 10003-67-5 | none | none | none | C33H62O6 | 554.849 | -22.973 |
| 100-02-7 | none | none | none | C6H5NO3 | 139.11 | -7.5665 |
| 1000-56-2 | none | none | none | C3H7O4S.Na | 139.151 | -6.9141 |
| 1000017-93-5 | none | none | none | C8H5N2O2Cl | 196.593 | 2.9136 |
| 1000018-06-3 | none | none | none | C8H8N3Br | 226.077 | 0.34749 |
| 1000171-05-0 | none | none | none | C27H37O3P | 440.562 | -24.592 |
| 100020-34-6 | none | none | none | C13H18S2 | 238.418 | -0.23079 |
| 100021-84-9 | high | high | high | H3O4P.C18H36O2.C2H8N2 | 284.482 | -25.216 |
| 1000120-98-8 | high | none | high | C230H305N67O122P19S19 | 7158.06 | -20.81 |
| 100004-79-3 | none | none | none | C13H11NO2 | 213.235 | -1.5864 |
| 100004-95-3 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
| 100-44-7 | high | high | none | C7H7Cl | 126.586 | -2.365 |
| 100004-93-1 | none | high | none | C16H11NO2 | 249.268 | -1.5746 |
| 1000018-07-4 | none | none | none | C14H13N3O | 239.277 | 1.9531 |
| 1000068-25-6 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |
| 1000-50-6 | none | none | high | C6H15ClSi | 150.724 | -84.768 |
| 100-12-9 | none | none | none | C8H9NO2 | 151.164 | -7.7443 |
| 1000-78-8 | high | low | none | C11H24N2 | 184.326 | -10.254 |
| 100009-01-6 | none | none | none | C15H13N3O3 | 283.286 | -2.3895 |
| 1000025-59-1 | none | none | none | C14H11O3Cl | 262.691 | -1.449 |
| 1000018-70-1 | none | none | none | C15H18N2O6 | 322.316 | -6.5762 |
| 100-10-7 | none | high | high | C9H11NO | 149.192 | -1.8715 |
| 1000-44-8 | high | high | low | C7H7Cl | 126.586 | -8.5908 |
| 100020-95-9 | high | none | low | C12H17OCl | 212.719 | -11.962 |
| 100-29-8 | none | none | none | C8H9NO3 | 167.163 | -8.928 |
| 100-81-2 | none | none | none | C8H11N | 121.182 | -2.1005 |
| 1000166-63-1 | none | high | none | C20H23N8O2Br | 487.361 | -0.90793 |
| 1000160-97-3 | none | none | none | C24H28N2O3.C11H8O3 | 392.497 | 1.9926 |
| 1000-28-8 | none | none | none | C6H3OF11 | 300.067 | -44.343 |
| 1000018-22-3 | none | none | none | C16H22N3O4Br | 400.272 | -33.051 |
| 1000339-29-6 | none | none | none | C14H15N2OBr | 307.19 | -5.8756 |
| 100033-59-8 | none | none | none | C8H16N2 | 140.229 | 0.9406 |
| 1000-86-8 | none | none | none | C7H12 | 96.1723 | -10.397 |
| 100019-64-5 | none | none | none | C9H10N2O7FP | 308.157 | -34.083 |
| 100001-06-7 | none | none | none | I.C20H28NO | 298.448 | -2.3411 |
| 1000339-25-2 | none | none | none | C14H8N2OBrF | 319.133 | -1.9975 |
| 100022-13-7 | none | none | none | HCl.C20H21NO4 | 339.39 | 2.3133 |
| 100-59-4 | none | none | none | Cl.C6H5Mg | 101.411 | -2.3575 |
| 1000-70-0 | none | low | high | C7H18N2Si2 | 186.406 | -43.673 |
| 100-74-3 | high | none | high | C6H13NO | 115.175 | 3.7593 |
| 100033-28-1 | low | none | high | C6H9N7 | 179.186 | -2.3035 |
| 100007-67-8 | high | none | low | C5H7OClF2 | 156.559 | -12.702 |
| 1000198-76-4 | none | none | none | C11H12NF3 | 215.217 | -5.8988 |
| 1000339-22-9 | none | none | none | C8H5NO4F2 | 217.127 | -8.0943 |
2 Click to Load Molecule - (2,2-Dimethyl-1,3-dioxolan-4-yl)methyl methyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
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