Chemical : (1)Benzopyrano(4,3-c)pyrazole, 2,3,3a,4-tetrahydro-2-acetyl-7-methoxy-3-(4-methoxyphenyl)-, trans-
Casrn : 78610-92-1 |
MolName : (1)Benzopyrano(4,3-c)pyrazole, 2,3,3a,4-tetrahydro-2-acetyl-7-methoxy-3-(4-methoxyphenyl)-, trans- |
MolecularFormula : C20H20N2O4 |
Smiles : CC(N1N=C2c(ccc(OC)c3)c3OC[C@@H]2[C@@H]1c(cc1)ccc1OC)=O |
InChI : InChI=1S/C20H20N2O4/c1-12(23)22-20(13-4-6-14(24-2)7-5-13)17-11-26-18-10-15(25-3)8-9-16(18)19(17)21-22/h4-10,17,20H,11H2,1-3H3/t17-,20+/m1/s1 |
InChIK : HXIQWVRNYZUYII-XLIONFOSSA-N |
CanonicalSyTyLFy : 9b9d9a05f9513bf8 |
TotalMolweight : 352.389 |
Molweight : 352.389 |
MonoisotopicMass : 352.142308 |
CLogP : 2.8585 |
CLogS : -3.676 |
H Acceptors : 6 |
TotalSurfaceArea : 262.58 |
Relative PSA : 0.22127 |
PolarSurfaceArea : 60.36 |
Druglikeness : 2.9973 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : low |
Irritant : none |
Nasty Functions : |
Shape Index : 0.57692 |
Molecula Flexibility : 0.28676 |
Molecular Complexity : 0.90501 |
Fragments : 1 |
Non HAtoms : 26 |
NonCHAtoms : 6 |
Electronegative Atoms : 6 |
StereoCenters : 2 |
Rotatable Bond : 3 |
Rings Closures : 4 |
Small Rings : 4 |
Aromatic Rings : 2 |
Aromatic Atoms : 12 |
Sp3Atoms : 9 |
Symmetricatoms : 2 |
StereoCon : this enantiomer |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 1000339-24-1 | none | none | none | C7H4NOF | 137.113 | -7.3916 |
| 100008-89-7 | none | none | none | C11H10N4O3 | 246.225 | -1.8465 |
| 100021-81-6 | none | none | none | H3O4P.C20H42N2O | 326.566 | -22.282 |
| 100-90-3 | none | none | none | C14H16N4O3S | 320.372 | 4.7301 |
| 100013-07-8 | none | none | none | C18H32B.Li | 259.263 | -11.013 |
| 10-00-4 | none | none | none | C28H34O8 | 498.57 | -4.8409 |
| 100010-99-9 | none | none | none | C11H24O2 | 188.31 | -23.185 |
| 1000269-66-8 | none | none | none | C12H20N4 | 220.319 | 0.5423 |
| 1000018-59-6 | none | none | low | C10H15O2BrS | 279.197 | -14.078 |
| 100007-57-6 | none | none | none | C72H113N19O24S6 | 1821.19 | -13.821 |
| 100-46-9 | none | none | none | C7H9N | 107.155 | -2.0712 |
| 10002-06-9 | none | none | none | C10H8N3ClS | 237.714 | 2.0874 |
| 1000269-71-5 | none | none | high | C12H18N2O2 | 222.287 | -10.925 |
| 1000018-51-8 | none | none | none | C10H10N2O2S2 | 254.333 | 1.3137 |
| 100016-58-8 | none | high | none | C19H19NO5 | 341.362 | 1.8385 |
| 10000-20-1 | none | low | high | C12H32N2Si2 | 260.572 | -64.51 |
| 100008-36-4 | none | none | none | C17H22O2 | 258.36 | -5.6379 |
| 100-87-8 | none | none | none | C7H8O3S | 172.204 | -10.732 |
| 100-64-1 | high | high | none | C6H11NO | 113.159 | -6.4182 |
| 1000339-33-2 | none | none | none | C10H11NClF | 199.655 | 0.76 |
| 1000171-05-0 | none | none | none | C27H37O3P | 440.562 | -24.592 |
| 100-51-6 | high | high | high | C7H8O | 108.14 | -2.2456 |
| 1000010-11-6 | none | none | none | C28H44N2O2 | 440.669 | -21.689 |
| 100022-13-7 | none | none | none | HCl.C20H21NO4 | 339.39 | 2.3133 |
| 1000018-44-9 | none | none | none | C13H16N2O5 | 280.279 | -2.3885 |
| 100-21-0 | high | none | high | C8H6O4 | 166.132 | -1.8442 |
| 100021-82-7 | none | none | none | H3O4P.C18H38N2O | 298.513 | -22.282 |
| 1000018-52-9 | none | none | none | C11H12N2O2S2 | 268.36 | 1.3179 |
| 100009-88-9 | none | none | none | C18H45N7 | 359.604 | -4.1108 |
| 100-73-2 | high | none | none | C6H8O2 | 112.128 | -6.3422 |
| 1000339-30-9 | none | none | none | C8H10N3Cl | 183.641 | 2.1 |
| 1000198-80-0 | none | none | none | C11H14NF | 179.237 | -0.04876 |
| 100023-32-3 | high | high | none | CH3O4S.C20H19N2O | 303.384 | 0.7545 |
| 100021-46-3 | none | none | none | C9H11NO2 | 165.191 | -3.1955 |
| 1000-36-8 | none | none | none | C11H25O3P | 236.29 | -27.011 |
| 100004-92-0 | none | none | none | C16H11NO2 | 249.268 | -1.5746 |
| 1000-69-7 | high | none | low | C7H18SSn | 252.996 | -9.6969 |
| 100004-93-1 | none | high | none | C16H11NO2 | 249.268 | -1.5746 |
| 100004-79-3 | none | none | none | C13H11NO2 | 213.235 | -1.5864 |
| 1000-22-2 | low | high | low | C6H14O2FPS | 200.213 | -11.052 |
| 100-77-6 | none | none | none | C6H4N2Cl.Cl | 139.565 | -4.1248 |
| 100-39-0 | high | high | none | C7H7Br | 171.037 | -7.8241 |
| 1000339-32-1 | none | none | none | C11H14NF | 179.237 | 0.6275 |
| 100-32-3 | none | none | none | C12H8N2O4S2 | 308.338 | -7.3436 |
| 1000198-76-4 | none | none | none | C11H12NF3 | 215.217 | -5.8988 |
| 10000-42-7 | high | high | low | C20H18N4O3 | 362.388 | -5.7793 |
| 100-83-4 | high | none | low | C7H6O2 | 122.123 | -4.1407 |
| 1000339-51-4 | none | none | none | C7H4NO4F | 185.11 | -8.2861 |
| 100033-28-1 | low | none | high | C6H9N7 | 179.186 | -2.3035 |
| 1000289-40-6 | none | none | none | C7H4N2Br2S | 307.997 | -2.2608 |
| 1000058-38-7 | none | none | none | C11H12N2O2 | 204.228 | -4.6529 |
| 1000160-96-2 | none | none | none | C24H28N2O3.C2H4O2 | 392.497 | 1.9926 |
| 1000018-58-5 | none | none | none | C6H4NBr2Cl | 285.366 | -3.6 |
| 100-58-3 | none | none | none | Br.C6H5Mg | 101.411 | -2.3575 |
| 100-17-4 | none | none | none | C7H7NO3 | 153.137 | -7.2945 |
| 1000269-65-7 | none | none | none | C12H19N3 | 205.304 | 0.25629 |
| 100-50-5 | none | none | high | C7H10O | 110.155 | -9.6048 |
| 1000339-28-5 | none | none | none | C14H8N2OBrCl | 335.588 | -0.59356 |
| 100-91-4 | none | none | high | C17H25NO3 | 291.39 | 3.3475 |
| 100-69-6 | none | none | none | C7H7N | 105.14 | -4.4598 |
2 Click to Load Molecule - (1)Benzopyrano(4,3-c)pyrazole, 2,3,3a,4-tetrahydro-2-acetyl-7-methoxy-3-(4-methoxyphenyl)-, trans-
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