Chemical : (1,2,9,10-Tetramethoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-3-yl)methanol--hydrogen chloride (1/1)
Casrn : 74626-43-0 |
MolName : (1,2,9,10-Tetramethoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-3-yl)methanol--hydrogen chloride (1/1) |
MolecularFormula : HCl.C22H27NO5 |
Smiles : CN(CCc1c2CO)[C@@H](Cc(cc3OC)c-4cc3OC)c1c4c(OC)c2OC.Cl |
InChI : InChI=1S/C22H27NO5.ClH/c1-23-7-6-13-15(11-24)21(27-4)22(28-5)20-14-10-18(26-3)17(25-2)9-12(14)8-16(23)19(13)20;/h9-10,16,24H,6-8,11H2,1-5H3;1H/t16-;/m1./s1 |
InChIK : QEZJIKJQXPMENG-PKLMIRHRSA-N |
CanonicalSyTyLFy : 10491da8a34ba3ff |
TotalMolweight : 421.919 |
Molweight : 385.458 |
MonoisotopicMass : 385.188924 |
CLogP : 2.7423 |
CLogS : -3.641 |
H Acceptors : 6 |
H Donors : 1 |
TotalSurfaceArea : 291.51 |
Relative PSA : 0.19433 |
PolarSurfaceArea : 60.39 |
Druglikeness : 4.5549 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : |
Shape Index : 0.42857 |
Molecula Flexibility : 0.23396 |
Molecular Complexity : 1.0079 |
Fragments : 2 |
Non HAtoms : 28 |
NonCHAtoms : 6 |
Electronegative Atoms : 6 |
StereoCenters : 1 |
Rotatable Bond : 5 |
Rings Closures : 4 |
Small Rings : 4 |
Aromatic Rings : 2 |
Aromatic Atoms : 12 |
Sp3Atoms : 16 |
Amines : 1 |
AlkylAmines : 1 |
BasicNitrogens : 1 |
StereoCon : this enantiomer |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 100-15-2 | none | high | none | C7H8N2O2 | 152.153 | -5.7806 |
| 100021-81-6 | none | none | none | H3O4P.C20H42N2O | 326.566 | -22.282 |
| 1000-70-0 | none | low | high | C7H18N2Si2 | 186.406 | -43.673 |
| 100-73-2 | high | none | none | C6H8O2 | 112.128 | -6.3422 |
| 1000018-06-3 | none | none | none | C8H8N3Br | 226.077 | 0.34749 |
| 100007-54-3 | none | none | none | C28H30O13 | 574.533 | -1.9839 |
| 100-61-8 | high | none | none | C7H9N | 107.155 | -0.23765 |
| 10001-52-2 | high | high | none | C11H10N6O3S | 306.305 | 6.7202 |
| 10001-43-1 | none | none | none | C15H18N6O2 | 314.348 | 4.1828 |
| 1000-43-7 | high | high | high | C8H18Cl2Si | 213.223 | -31.848 |
| 1000279-69-5 | none | none | none | C20H19N2O3ClS | 402.901 | 5.7907 |
| 1000025-92-2 | none | none | none | C20H16N2O2 | 316.359 | -6.3825 |
| 100021-47-4 | none | none | none | C13H17N5O6 | 339.307 | -2.7249 |
| 100-90-3 | none | none | none | C14H16N4O3S | 320.372 | 4.7301 |
| 1000339-27-4 | none | none | none | C14H8N3O3Br | 346.14 | -5.8142 |
| 100-25-4 | none | none | none | C6H4N2O4 | 168.108 | -7.74 |
| 100008-36-4 | none | none | none | C17H22O2 | 258.36 | -5.6379 |
| 10003-94-8 | none | none | none | C9H16N2O18P4 | 564.118 | -31.509 |
| 100-17-4 | none | none | none | C7H7NO3 | 153.137 | -7.2945 |
| 1000068-24-5 | none | none | low | C13H15NO4BCl | 295.529 | -44.638 |
| 100-75-4 | high | high | high | C5H10N2O | 114.147 | -0.86877 |
| 100-64-1 | high | high | none | C6H11NO | 113.159 | -6.4182 |
| 100-63-0 | high | high | none | C6H8N2 | 108.144 | -4.3224 |
| 100-65-2 | high | none | none | C6H7NO | 109.128 | -1.548 |
| 100003-85-8 | high | high | none | C13H8N2OCl2S | 311.192 | 1.0858 |
| 1000025-59-1 | none | none | none | C14H11O3Cl | 262.691 | -1.449 |
| 100008-84-2 | none | none | none | C22H14N2O2 | 338.365 | 3.1859 |
| 10-00-4 | none | none | none | C28H34O8 | 498.57 | -4.8409 |
| 1000018-23-4 | none | none | none | C12H17N3O3 | 251.285 | 2.8124 |
| 100-11-8 | low | high | none | C7H6NO2Br | 216.034 | -13.162 |
| 1000018-25-6 | none | none | none | C13H24N2O6S | 336.408 | -32.405 |
| 100004-79-3 | none | none | none | C13H11NO2 | 213.235 | -1.5864 |
| 100-46-9 | none | none | none | C7H9N | 107.155 | -2.0712 |
| 100012-67-7 | high | high | high | C12H12O5 | 236.222 | -19.846 |
| 100002-29-7 | none | none | none | C12H18N2O3 | 238.286 | 2.8956 |
| 100-87-8 | none | none | none | C7H8O3S | 172.204 | -10.732 |
| 100-02-7 | none | none | none | C6H5NO3 | 139.11 | -7.5665 |
| 100023-32-3 | high | high | none | CH3O4S.C20H19N2O | 303.384 | 0.7545 |
| 100007-67-8 | high | none | low | C5H7OClF2 | 156.559 | -12.702 |
| 100-58-3 | none | none | none | Br.C6H5Mg | 101.411 | -2.3575 |
| 10001-13-5 | none | none | high | C12H22N2O | 210.32 | 3.9217 |
| 10001-51-1 | none | none | none | C9H18N2O | 170.255 | 5.9677 |
| 1000284-35-4 | none | none | high | C16H24O4 | 280.363 | -11.936 |
| 1000339-54-7 | none | none | none | C9H7O2F3 | 204.147 | -11.176 |
| 1000339-22-9 | none | none | none | C8H5NO4F2 | 217.127 | -8.0943 |
| 100020-95-9 | high | none | low | C12H17OCl | 212.719 | -11.962 |
| 1000018-26-7 | none | none | none | C16H23NO3 | 277.363 | -15.052 |
| 1000018-10-9 | none | none | none | C7H8N2OBr2 | 295.962 | -5.2121 |
| 10002-30-9 | none | none | none | C12H9NOS | 215.275 | 0.083087 |
| 1000068-23-4 | none | low | none | C14H18NO5B | 291.11 | -44.603 |
| 100013-07-8 | none | none | none | C18H32B.Li | 259.263 | -11.013 |
| 1000018-21-2 | none | none | none | C17H25N3O6S | 399.467 | -41.344 |
| 1000339-28-5 | none | none | none | C14H8N2OBrCl | 335.588 | -0.59356 |
| 1000-41-5 | none | none | low | C10H18O | 154.252 | -9.05 |
| 100-66-3 | high | none | high | C7H8O | 108.14 | -2.0846 |
| 1000296-70-7 | none | none | none | C19H27NO7S3 | 477.621 | 3.1322 |
| 1000-05-1 | none | none | high | C8H26O3Si4 | 282.635 | -83.299 |
| 1000160-97-3 | none | none | none | C24H28N2O3.C11H8O3 | 392.497 | 1.9926 |
| 100-56-1 | high | low | low | C6H5ClHg | 313.149 | -2.3575 |
| 1000-67-5 | none | none | high | C4H9O4S.Na | 153.177 | -10.412 |
2 Click to Load Molecule - (1,2,9,10-Tetramethoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-3-yl)methanol--hydrogen chloride (1/1)
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