8-Methoxy Psoralen-13CD3
PubChem CID: 71750058
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| Compound Synonyms | Methoxsalen-13CD3, 8-Methoxy Psoralen-13CD3, 1246819-63-5, DTXSID30857983, 9-[(~13~C,~2~H_3_)Methyloxy]-7H-furo[3,2-g][1]benzopyran-7-one |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 48.7 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCC2CC3CCCC3CC2C1 |
| Np Classifier Class | Furocoumarins, Simple coumarins |
| Deep Smiles | O=ccccco6)cO[13C][2H])[2H])[2H])))ccc6)cco5 |
| Heavy Atom Count | 16.0 |
| Classyfire Class | Coumarins and derivatives |
| Scaffold Graph Node Level | OC1CCC2CC3CCOC3CC2O1 |
| Classyfire Subclass | Furanocoumarins |
| Isotope Atom Count | 4.0 |
| Molecular Complexity | 325.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 9-(trideuterio(113C)methoxy)furo[3,2-g]chromen-7-one |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 1.9 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C12H8O4 |
| Scaffold Graph Node Bond Level | O=c1ccc2cc3ccoc3cc2o1 |
| Inchi Key | QXKHYNVANLEOEG-KQORAOOSSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 1.0 |
| Synonyms | 8-meo-psoralen |
| Esol Class | Soluble |
| Functional Groups | c=O, cO[13C], coc |
| Compound Name | 8-Methoxy Psoralen-13CD3 |
| Exact Mass | 220.064 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 220.064 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 220.2 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C12H8O4/c1-14-12-10-8(4-5-15-10)6-7-2-3-9(13)16-11(7)12/h2-6H,1H3/i1+1D3 |
| Smiles | [2H][13C]([2H])([2H])OC1=C2C(=CC3=C1OC=C3)C=CC(=O)O2 |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Coumarins |
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