1H-2-benzopyran-1-one, 3-(3-hydroxy-1-butynyl)-
PubChem CID: 11229631
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| Compound Synonyms | 1H-2-benzopyran-1-one, 3-(3-hydroxy-1-butynyl)-, 653597-80-9, 3'-Hydroxycorfin, CHEMBL479329, DTXSID40459437 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 46.5 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCCC2CCCCC12 |
| Np Classifier Class | Isocoumarins |
| Deep Smiles | CCC#Ccccccccc6c=O)o%10))))))))))))O |
| Heavy Atom Count | 16.0 |
| Classyfire Class | Isocoumarins and derivatives |
| Scaffold Graph Node Level | OC1OCCC2CCCCC21 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 382.0 |
| Database Name | imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 3-(3-hydroxybut-1-ynyl)isochromen-1-one |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 1.8 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C13H10O3 |
| Scaffold Graph Node Bond Level | O=c1occc2ccccc12 |
| Inchi Key | XNVUGJDBKZLVPX-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 1.0 |
| Synonyms | 3-hydroxycorfin |
| Esol Class | Soluble |
| Functional Groups | CO, c=O, cC#CC, coc |
| Compound Name | 1H-2-benzopyran-1-one, 3-(3-hydroxy-1-butynyl)- |
| Exact Mass | 214.063 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 214.063 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 214.22 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C13H10O3/c1-9(14)6-7-11-8-10-4-2-3-5-12(10)13(15)16-11/h2-5,8-9,14H,1H3 |
| Smiles | CC(C#CC1=CC2=CC=CC=C2C(=O)O1)O |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Coumarins |
- 1. Outgoing r'ship
FOUND_INto/from Artemisia Dracunculus (Plant) Rel Props:Reference:https://www.ncbi.nlm.nih.gov/pubmed/14738379