Phenalen-1-one
PubChem CID: 11050
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| Compound Synonyms | Phenalen-1-one, PERINAPHTHENONE, 1H-Phenalen-1-one, 548-39-0, Phenalenone, 7-Perinaphthenone, CCRIS 4923, EVU6EX9G8H, EINECS 208-945-2, Phenalenone-1-one, NSC 150161, NSC-150161, CCRIS-4923, 1H-BENZONAPHTHEN-1-ONE, WWBGWPHHLRSTFI-UHFFFAOYSA-, DTXSID20203278, Perinaphthenon, Perinaphthenone, 97%, starbld0009638, UNII-EVU6EX9G8H, SCHEMBL188491, 1H-Phenalen-1-one (9CI), CHEMBL227511, DTXCID20125769, MFCD00004143, NSC150161, AKOS004902220, AB92503, AS-82921, FP146435, DB-052652, CS-0331802, NS00043912, D79953, AE-562/43459279, 208-945-2 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 17.1 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCC2CCCC3CCCC1C32 |
| Deep Smiles | O=CC=Cccc6cccc6ccc%10 |
| Heavy Atom Count | 14.0 |
| Classyfire Class | Phenalenes |
| Scaffold Graph Node Level | OC1CCC2CCCC3CCCC1C32 |
| Classyfire Subclass | Phenalenones |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 279.0 |
| Database Name | imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | phenalen-1-one |
| Veber Rule | True |
| Classyfire Superclass | Benzenoids |
| Xlogp | 3.2 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C13H8O |
| Scaffold Graph Node Bond Level | O=C1C=Cc2cccc3cccc1c23 |
| Inchi Key | WWBGWPHHLRSTFI-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 0.0 |
| Synonyms | phenalenone |
| Esol Class | Soluble |
| Functional Groups | cC=CC(c)=O |
| Compound Name | Phenalen-1-one |
| Exact Mass | 180.058 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 180.058 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 180.2 |
| 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/C13H8O/c14-12-8-7-10-4-1-3-9-5-2-6-11(12)13(9)10/h1-8H |
| Smiles | C1=CC2=C3C(=C1)C=CC(=O)C3=CC=C2 |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
- 1. Outgoing r'ship
FOUND_INto/from Eichhornia Crassipes (Plant) Rel Props:Reference:https://www.ncbi.nlm.nih.gov/pubmed/23074922 - 2. Outgoing r'ship
FOUND_INto/from Musa Acuminata (Plant) Rel Props:Source_db:npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Salvia Moorcroftiana (Plant) Rel Props:Reference:ISBN:9788172363093