3-Butylisocoumarin
PubChem CID: 10899690
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| Compound Synonyms | 3-Butylisocoumarin, dihydroartemidin, 3-Butyl-1H-isochromen-1-one, CHEMBL501962, YBZYVRHAWKKYNO-UHFFFAOYSA-, InChI=1/C13H14O2/c1-2-3-7-11-9-10-6-4-5-8-12(10)13(14)15-11/h4-6,8-9H,2-3,7H2,1H3 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 26.3 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCCC2CCCCC12 |
| Np Classifier Class | Isocoumarins |
| Deep Smiles | CCCCcccccccc6c=O)o%10 |
| Heavy Atom Count | 15.0 |
| Classyfire Class | Isocoumarins and derivatives |
| Scaffold Graph Node Level | OC1OCCC2CCCCC21 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 268.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 3-butylisochromen-1-one |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 3.6 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C13H14O2 |
| Scaffold Graph Node Bond Level | O=c1occc2ccccc12 |
| Inchi Key | YBZYVRHAWKKYNO-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 3.0 |
| Synonyms | 3-butylisocoumarin |
| Esol Class | Soluble |
| Functional Groups | c=O, coc |
| Compound Name | 3-Butylisocoumarin |
| Exact Mass | 202.099 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 202.099 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 202.25 |
| 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/C13H14O2/c1-2-3-7-11-9-10-6-4-5-8-12(10)13(14)15-11/h4-6,8-9H,2-3,7H2,1H3 |
| Smiles | CCCCC1=CC2=CC=CC=C2C(=O)O1 |
| 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