Datumetine
PubChem CID: 181868
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| Compound Synonyms | Datumetine, 67078-20-0, 4-methoxy-3-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)benzoic acid, 4-Methoxy-3-(8-methyl-8-azabicyclo(3.2.1)oct-3-yl)benzoic acid, 4-methoxy-3-{8-methyl-8-azabicyclo[3.2.1]octan-3-yl}benzoic acid, DTXSID40986112, AKOS040734546 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 49.8 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC(C2CC3CCC(C3)C2)CC1 |
| Np Classifier Class | Tropane alkaloids |
| Deep Smiles | COcccccc6CCCCCCC7)N5C))))))))))C=O)O |
| Heavy Atom Count | 20.0 |
| Classyfire Class | Tropane alkaloids |
| Scaffold Graph Node Level | C1CCC(C2CC3CCC(C2)N3)CC1 |
| Classyfire Subclass | Phenyltropanes |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 359.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 4-methoxy-3-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)benzoic acid |
| Veber Rule | True |
| Classyfire Superclass | Alkaloids and derivatives |
| Xlogp | 0.3 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C16H21NO3 |
| Scaffold Graph Node Bond Level | c1ccc(C2CC3CCC(C2)N3)cc1 |
| Inchi Key | CMMJWJKGQZIJPB-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 3.0 |
| Synonyms | datumetine |
| Esol Class | Very soluble |
| Functional Groups | CN(C)C, cC(=O)O, cOC |
| Compound Name | Datumetine |
| Exact Mass | 275.152 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 275.152 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 275.34 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C16H21NO3/c1-17-12-4-5-13(17)8-11(7-12)14-9-10(16(18)19)3-6-15(14)20-2/h3,6,9,11-13H,4-5,7-8H2,1-2H3,(H,18,19) |
| Smiles | CN1C2CCC1CC(C2)C3=C(C=CC(=C3)C(=O)O)OC |
| Np Classifier Biosynthetic Pathway | Alkaloids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Ornithine alkaloids |
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FOUND_INto/from Datura Metel (Plant) Rel Props:Reference:ISBN:9788172361150