Chemical : (2,4-Dimethoxyphenyl){4-[(dimethylamino)methyl]-5-hydroxy-1-benzofuran-3-yl}methanone--hydrogen chloride (1/1)
Casrn : 29538-96-3 |
MolName : (2,4-Dimethoxyphenyl){4-[(dimethylamino)methyl]-5-hydroxy-1-benzofuran-3-yl}methanone--hydrogen chloride (1/1) |
MolecularFormula : HCl.C20H21NO5 |
Smiles : CN(C)Cc1c(c(C(c(ccc(OC)c2)c2OC)=O)co2)c2ccc1O.Cl |
InChI : InChI=1S/C20H21NO5.ClH/c1-21(2)10-14-16(22)7-8-17-19(14)15(11-26-17)20(23)13-6-5-12(24-3)9-18(13)25-4;/h5-9,11,22H,10H2,1-4H3;1H |
InChIK : PDDRPFOKIHMPAC-UHFFFAOYSA-N |
CanonicalSyTyLFy : a525a167dbdbf892 |
TotalMolweight : 391.85 |
Molweight : 355.389 |
MonoisotopicMass : 355.141974 |
CLogP : 2.3784 |
CLogS : -4.129 |
H Acceptors : 6 |
H Donors : 1 |
TotalSurfaceArea : 274.51 |
Relative PSA : 0.23241 |
PolarSurfaceArea : 72.14 |
Druglikeness : 2.75 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : |
Shape Index : 0.5 |
Molecula Flexibility : 0.38326 |
Molecular Complexity : 0.89258 |
Fragments : 2 |
Non HAtoms : 26 |
NonCHAtoms : 6 |
Electronegative Atoms : 6 |
Rotatable Bond : 6 |
Rings Closures : 3 |
Small Rings : 3 |
Aromatic Rings : 3 |
Aromatic Atoms : 15 |
Sp3Atoms : 9 |
Symmetricatoms : 1 |
Amines : 1 |
AlkylAmines : 1 |
BasicNitrogens : 1 |
StereoCon : |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 1000198-76-4 | none | none | none | C11H12NF3 | 215.217 | -5.8988 |
| 1000018-21-2 | none | none | none | C17H25N3O6S | 399.467 | -41.344 |
| 100-86-7 | none | none | none | C10H14O | 150.22 | -2.4187 |
| 100004-94-2 | none | none | none | C13H11NO2 | 213.235 | -1.5864 |
| 100-62-9 | low | none | none | C7H7N | 105.14 | -1.1924 |
| 100012-67-7 | high | high | high | C12H12O5 | 236.222 | -19.846 |
| 1000068-25-6 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |
| 100-18-5 | none | none | none | C12H18 | 162.275 | -2.5088 |
| 1000284-35-4 | none | none | high | C16H24O4 | 280.363 | -11.936 |
| 1000068-65-4 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |
| 100021-81-6 | none | none | none | H3O4P.C20H42N2O | 326.566 | -22.282 |
| 100-55-0 | none | none | none | C6H7NO | 109.128 | -1.9045 |
| 1000017-93-5 | none | none | none | C8H5N2O2Cl | 196.593 | 2.9136 |
| 1000166-63-1 | none | high | none | C20H23N8O2Br | 487.361 | -0.90793 |
| 1000-41-5 | none | none | low | C10H18O | 154.252 | -9.05 |
| 100-67-4 | none | none | none | K.C6H5O | 93.1047 | -2.2548 |
| 1000-36-8 | none | none | none | C11H25O3P | 236.29 | -27.011 |
| 1000269-51-1 | none | none | none | C13H12NO4B | 257.052 | -12.285 |
| 100-22-1 | high | high | none | C10H16N2 | 164.251 | 0.40939 |
| 10002-30-9 | none | none | none | C12H9NOS | 215.275 | 0.083087 |
| 100-48-1 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 10-13-2009 | none | none | none | C15H14O5 | 274.271 | -1.4702 |
| 100-12-9 | none | none | none | C8H9NO2 | 151.164 | -7.7443 |
| 1000335-27-2 | none | none | none | C10H15N4OCl | 242.709 | 0.81574 |
| 100011-01-6 | none | none | none | C9H18O2 | 158.24 | -2.3462 |
| 100004-79-3 | none | none | none | C13H11NO2 | 213.235 | -1.5864 |
| 1000120-98-8 | high | none | high | C230H305N67O122P19S19 | 7158.06 | -20.81 |
| 1000018-26-7 | none | none | none | C16H23NO3 | 277.363 | -15.052 |
| 1000018-07-4 | none | none | none | C14H13N3O | 239.277 | 1.9531 |
| 100-01-6 | none | none | none | C6H6N2O2 | 138.126 | -7.2389 |
| 100-09-4 | none | none | none | C8H8O3 | 152.149 | -1.597 |
| 100-96-9 | high | none | none | C7H10N2O | 138.169 | -1.7412 |
| 1000-46-0 | none | none | none | C7H18Ge | 174.83 | -4.6976 |
| 100027-33-6 | none | none | none | I.C21H27N2O | 323.458 | 3.6949 |
| 1000339-27-4 | none | none | none | C14H8N3O3Br | 346.14 | -5.8142 |
| 1000304-40-4 | none | none | none | C11H17NO | 179.262 | 2.2651 |
| 100033-12-3 | none | none | none | C11H10N3O2Br | 296.123 | -13.354 |
| 1000018-58-5 | none | none | none | C6H4NBr2Cl | 285.366 | -3.6 |
| 10003-42-6 | none | none | none | C11H11NO4 | 221.211 | -4.7046 |
| 100-54-9 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 1000017-92-4 | none | none | none | C6H4NBr2Cl | 285.366 | -3.6 |
| 10-35-5 | none | none | none | C4H6O2BrF | 184.992 | -23.473 |
| 100-89-0 | none | none | low | C18H36O6B2 | 370.1 | -16.157 |
| 10001-46-4 | none | none | none | C9H11N3O3 | 209.204 | 1.9565 |
| 100-21-0 | high | none | high | C8H6O4 | 166.132 | -1.8442 |
| 10001-51-1 | none | none | none | C9H18N2O | 170.255 | 5.9677 |
| 100-27-6 | low | none | none | C8H9NO3 | 167.163 | -9.2735 |
| 100001-06-7 | none | none | none | I.C20H28NO | 298.448 | -2.3411 |
| 10001-82-8 | none | none | none | C24H26N4O5S | 482.559 | 9.4242 |
| 100-95-8 | none | none | none | Cl.C23H41N2O | 361.592 | -17.647 |
| 1000339-34-3 | none | none | none | C11H12N3OBr | 282.14 | -5.9074 |
| 10001-43-1 | none | none | none | C15H18N6O2 | 314.348 | 4.1828 |
| 100-49-2 | none | none | none | C7H14O | 114.187 | -9.3679 |
| 1000-68-6 | none | none | none | C3H9NO3S2 | 171.24 | -3.0843 |
| 1000068-24-5 | none | none | low | C13H15NO4BCl | 295.529 | -44.638 |
| 100-53-8 | none | high | high | C7H8S | 124.207 | -6.3177 |
| 10001-08-8 | none | none | high | C11H22N2O | 198.309 | -3.1037 |
| 10002-06-9 | none | none | none | C10H8N3ClS | 237.714 | 2.0874 |
| 100016-73-7 | high | high | high | C6H5OCl.C10H16O.CH2O | 152.236 | -3.7075 |
| 1000018-71-2 | none | none | high | C14H19N3O4 | 293.322 | -2.5213 |
2 Click to Load Molecule - (2,4-Dimethoxyphenyl){4-[(dimethylamino)methyl]-5-hydroxy-1-benzofuran-3-yl}methanone--hydrogen chloride (1/1)
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