Intropin
PubChem CID: 3713609
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| Compound Synonyms | dopaminium(1+), intropin, 2-(3,4-dihydroxyphenyl)ethylazanium, 3,4 Dihydroxyphenethylamine, dopaminium cation, CHEBI:59905, (3,4-dihydroxyphenethyl)ammonium, 2-(3,4-dihydroxyphenyl)ethanaminium, BDBM50049797, 2-(3,4-dihydroxyphenyl)ethan-1-aminium, Q27126955 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 68.1 |
| Hydrogen Bond Donor Count | 3.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCCCC1 |
| Np Classifier Class | Phenylethylamines |
| Deep Smiles | [NH3+]CCcccccc6)O))O |
| Heavy Atom Count | 11.0 |
| Classyfire Class | Phenols |
| Scaffold Graph Node Level | C1CCCCC1 |
| Classyfire Subclass | Benzenediols |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 119.0 |
| Database Name | imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-(3,4-dihydroxyphenyl)ethylazanium |
| Veber Rule | True |
| Classyfire Superclass | Benzenoids |
| Xlogp | -1.0 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C8H12NO2+ |
| Scaffold Graph Node Bond Level | c1ccccc1 |
| Inchi Key | VYFYYTLLBUKUHU-UHFFFAOYSA-O |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 2.0 |
| Synonyms | hydoxytyramine |
| Esol Class | Very soluble |
| Functional Groups | C[NH3+], cO |
| Compound Name | Intropin |
| Exact Mass | 154.087 |
| Formal Charge | 1.0 |
| Monoisotopic Mass | 154.087 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 154.19 |
| 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/C8H11NO2/c9-4-3-6-1-2-7(10)8(11)5-6/h1-2,5,10-11H,3-4,9H2/p+1 |
| Smiles | C1=CC(=C(C=C1CC[NH3+])O)O |
| Np Classifier Biosynthetic Pathway | Alkaloids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Tyrosine alkaloids |
- 1. Outgoing r'ship
FOUND_INto/from Cytisus Scoparius (Plant) Rel Props:Reference:https://doi.org/10.15482/usda.adc/1239279