Chemical : (1,3-Dimethyl-2,6-dioxo-1,2,3,4,5,6-hexahydro-7H-purin-7-yl)acetic acid--7-[2-(dimethylamino)ethoxy]-2-phenyl-4H-1-benzopyran-4-one (1/1)
Casrn : 1715-55-5 |
MolName : (1,3-Dimethyl-2,6-dioxo-1,2,3,4,5,6-hexahydro-7H-purin-7-yl)acetic acid--7-[2-(dimethylamino)ethoxy]-2-phenyl-4H-1-benzopyran-4-one (1/1) |
MolecularFormula : C9H12N4O4.C19H19NO3 |
Smiles : CN(C)CCOc(cc1)cc(OC(c2ccccc2)=C2)c1C2=O.CN(C1N=CN(CC(O)=O)C1C(N1C)=O)C1=O |
InChI : InChI=1S/C19H19NO3.C9H12N4O4/c1-20(2)10-11-22-15-8-9-16-17(21)13-18(23-19(16)12-15)14-6-4-3-5-7-14;1-11-7-6(8(16)12(2)9(11)17)13(4-10-7)3-5(14)15/h3-9,12-13H,10-11H2,1-2H3;4,6-7H,3H2,1-2H3,(H,14,15) |
InChIK : QWSKXJBFABYIQS-UHFFFAOYSA-N |
CanonicalSyTyLFy : 7a588f183a44e076 |
TotalMolweight : 549.582 |
Molweight : 309.364 |
MonoisotopicMass : 309.136494 |
CLogP : 3.0026 |
CLogS : -3.185 |
H Acceptors : 4 |
TotalSurfaceArea : 244.32 |
Relative PSA : 0.14976 |
PolarSurfaceArea : 38.77 |
Druglikeness : 5.281 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : low |
Irritant : none |
Nasty Functions : |
Shape Index : 0.6087 |
Molecula Flexibility : 0.38838 |
Molecular Complexity : 0.79548 |
Fragments : 2 |
Non HAtoms : 23 |
NonCHAtoms : 4 |
Electronegative Atoms : 4 |
Rotatable Bond : 5 |
Rings Closures : 3 |
Small Rings : 3 |
Aromatic Rings : 2 |
Aromatic Atoms : 12 |
Sp3Atoms : 7 |
Symmetricatoms : 3 |
Amines : 1 |
AlkylAmines : 1 |
BasicNitrogens : 1 |
StereoCon : |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 1000339-30-9 | none | none | none | C8H10N3Cl | 183.641 | 2.1 |
| 1000017-98-0 | none | none | none | C8H4N2O2BrCl | 275.489 | -2.5326 |
| 1000018-44-9 | none | none | none | C13H16N2O5 | 280.279 | -2.3885 |
| 100021-05-4 | none | none | none | C21H28O2 | 312.451 | 0.95307 |
| 100-69-6 | none | none | none | C7H7N | 105.14 | -4.4598 |
| 1000018-40-5 | low | high | none | C11H16N2O2S | 240.326 | 1.4856 |
| 1000018-48-3 | none | none | none | C12H15NO4S | 269.32 | 1.5148 |
| 1000018-39-2 | high | high | low | C13H20N2O2S | 268.38 | 1.9315 |
| 100005-01-4 | none | none | high | C8H21BrSSi2 | 285.397 | -52.815 |
| 100-92-5 | none | none | none | C11H17N | 163.263 | 1.1672 |
| 100-21-0 | high | none | high | C8H6O4 | 166.132 | -1.8442 |
| 100021-81-6 | none | none | none | H3O4P.C20H42N2O | 326.566 | -22.282 |
| 1000018-26-7 | none | none | none | C16H23NO3 | 277.363 | -15.052 |
| 100020-34-6 | none | none | none | C13H18S2 | 238.418 | -0.23079 |
| 1000-44-8 | high | high | low | C7H7Cl | 126.586 | -8.5908 |
| 100016-58-8 | none | high | none | C19H19NO5 | 341.362 | 1.8385 |
| 100-23-2 | none | high | none | C8H10N2O2 | 166.179 | -5.0759 |
| 100027-27-8 | none | none | none | CH3I.C20H24N2 | 292.425 | 3.4994 |
| 100004-92-0 | none | none | none | C16H11NO2 | 249.268 | -1.5746 |
| 1000-67-5 | none | none | high | C4H9O4S.Na | 153.177 | -10.412 |
| 10003-94-8 | none | none | none | C9H16N2O18P4 | 564.118 | -31.509 |
| 100016-73-7 | high | high | high | C6H5OCl.C10H16O.CH2O | 152.236 | -3.7075 |
| 1000339-24-1 | none | none | none | C7H4NOF | 137.113 | -7.3916 |
| 1000018-25-6 | none | none | none | C13H24N2O6S | 336.408 | -32.405 |
| 1000152-84-0 | none | none | none | C6H2NBr2F3 | 304.891 | -10.75 |
| 1000269-65-7 | none | none | none | C12H19N3 | 205.304 | 0.25629 |
| 100020-94-8 | high | none | low | C12H17OCl | 212.719 | -11.962 |
| 100-38-9 | none | none | high | C6H15NS | 133.258 | 0.17671 |
| 100011-00-5 | none | none | none | C15H24O2 | 236.354 | -18.044 |
| 1000018-49-4 | none | none | none | C14H19NO5S | 313.373 | 2.5797 |
| 1000339-13-8 | low | none | low | C7H10NO4ClS | 239.678 | -21.883 |
| 10001-43-1 | none | none | none | C15H18N6O2 | 314.348 | 4.1828 |
| 100013-07-8 | none | none | none | C18H32B.Li | 259.263 | -11.013 |
| 1000269-67-9 | none | none | none | C13H22N4 | 234.346 | 0.99367 |
| 1000296-71-8 | none | none | high | C19H27NO8S3 | 493.62 | -2.9952 |
| 100-97-0 | high | high | high | C6H12N4 | 140.189 | 1.5849 |
| 100-75-4 | high | high | high | C5H10N2O | 114.147 | -0.86877 |
| 100-17-4 | none | none | none | C7H7NO3 | 153.137 | -7.2945 |
| 100017-22-9 | high | high | high | C5H8O2 | 100.117 | -8.1063 |
| 1000-28-8 | none | none | none | C6H3OF11 | 300.067 | -44.343 |
| 1000018-70-1 | none | none | none | C15H18N2O6 | 322.316 | -6.5762 |
| 1000025-93-3 | none | none | none | C20H17NO4 | 335.358 | -1.6731 |
| 100-74-3 | high | none | high | C6H13NO | 115.175 | 3.7593 |
| 100-50-5 | none | none | high | C7H10O | 110.155 | -9.6048 |
| 100-10-7 | none | high | high | C9H11NO | 149.192 | -1.8715 |
| 100028-43-1 | none | none | none | Br.C21H35N2 | 315.523 | -2.5218 |
| 10001-08-8 | none | none | high | C11H22N2O | 198.309 | -3.1037 |
| 100012-49-5 | none | none | none | C10H2O4Br4 | 505.738 | -8.4981 |
| 1000-05-1 | none | none | high | C8H26O3Si4 | 282.635 | -83.299 |
| 100-13-0 | none | none | low | C8H7NO2 | 149.149 | -10.212 |
| 10001-13-5 | none | none | high | C12H22N2O | 210.32 | 3.9217 |
| 100-49-2 | none | none | none | C7H14O | 114.187 | -9.3679 |
| 100-44-7 | high | high | none | C7H7Cl | 126.586 | -2.365 |
| 1000018-56-3 | none | none | none | C7H4N3O2Br | 242.032 | -0.39052 |
| 100009-01-6 | none | none | none | C15H13N3O3 | 283.286 | -2.3895 |
| 1000339-33-2 | none | none | none | C10H11NClF | 199.655 | 0.76 |
| 1000160-75-7 | none | none | low | C14H17O2BS | 260.164 | -20.35 |
| 100005-44-5 | high | none | low | C7H5O2ClS | 188.634 | -11.771 |
| 100027-33-6 | none | none | none | I.C21H27N2O | 323.458 | 3.6949 |
| 100004-80-6 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
2 Click to Load Molecule - (1,3-Dimethyl-2,6-dioxo-1,2,3,4,5,6-hexahydro-7H-purin-7-yl)acetic acid--7-[2-(dimethylamino)ethoxy]-2-phenyl-4H-1-benzopyran-4-one (1/1)
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