01
- Entity Type
- Ingredients
- Relation Groups
- 2
- Relation Preview
- 9
Basic Information
Grouped by core information, identifiers, and descriptions.
Core Information
- Name
- 2-benzyl-2-isopropenylmalononitrile
- Molecular Formula
- C13H12N2
- Molecular Weight
- No data
- Canonical SMILES
- CC(=C)C(CC1=CC=CC=C1)(C#N)C#N
- Isomeric SMILES
- CC(=C)C(CC1=CC=CC=C1)(C#N)C#N
- InChI
- InChI=1S/C13H12N2/c1-11(2)13(9-14,10-15)8-12-6-4-3-5-7-12/h3-7H,1,8H2,2H3
- Oral Bioavailability
- 52.436
- Drug Likeness
- 0.698
- DL Score
- No data
- Caco-2 Permeability
- No data
- ALogP
- No data
- Bioavailability Score
- No data
Identifiers
- InChI Key
- No data
- PubChem CID
- No data
Description and Extensions
- Toxicity Information
- No data
Related
Related Entities
Direct relations and traceable candidates grouped by relation type.
Source Herbs
herb ingredient1 Herbs