1H-benzo[7]annulene
PubChem CID: 21319341
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | ZVCPCZRXWGOICC-UHFFFAOYSA-N |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 0.0 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC2CCCCC2CC1 |
| Deep Smiles | C=CC=CC=CC=CC6))))C=C7 |
| Heavy Atom Count | 11.0 |
| Classyfire Class | Polycyclic hydrocarbons |
| Scaffold Graph Node Level | C1CCC2CCCCC2CC1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 296.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 1H-benzo[7]annulene |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Hydrocarbons |
| Xlogp | 3.0 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C11H10 |
| Scaffold Graph Node Bond Level | C1=CC=C2CC=CC=C2C=C1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ZVCPCZRXWGOICC-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.0909090909090909 |
| Logs | -4.377 |
| Rotatable Bond Count | 0.0 |
| Logd | 4.267 |
| Synonyms | 1h-benzocycloheptene |
| Esol Class | Soluble |
| Functional Groups | C1=CC=C2CC=CC=C2C=C1 |
| Compound Name | 1H-benzo[7]annulene |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 142.078 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 142.078 |
| Hydrogen Bond Acceptor Count | 0.0 |
| Molecular Weight | 142.2 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -2.6431462 |
| Inchi | InChI=1S/C11H10/c1-2-6-10-8-4-5-9-11(10)7-3-1/h1-8H,9H2 |
| Smiles | C1C=CC=C2C1=CC=CC=C2 |
| Nring | 0.0 |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
- 1. Outgoing r'ship
FOUND_INto/from Oenanthe Javanica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Psidium Guajava (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2014.892840