01
- Entity Type
- Ingredients
- Relation Groups
- 2
- Relation Preview
- 12
Basic Information
Grouped by core information, identifiers, and descriptions.
Core Information
- Name
- Isobetanidin
- Molecular Formula
- C18H16N2O8
- Molecular Weight
- No data
- Canonical SMILES
- C1C(N=C(C=C1C=CN2C(CC3=CC(=C(C=C32)O)O)C(=O)O)C(=O)O)C(=O)O
- Isomeric SMILES
- C1[C@H](N=C(C=C1/C=C/N2[C@H](CC3=CC(=C(C=C32)O)O)C(=O)O)C(=O)O)C(=O)O
- InChI
- InChI=1S/C18H16N2O8/c21-14-6-9-5-13(18(27)28)20(12(9)7-15(14)22)2-1-8-3-10(16(23)24)19-11(4-8)17(25)26/h1-3,6-7,11,13,21-22H,4-5H2,(H,23,24)(H,25,26)(H,27,28)/b2-1+/t11-,13+/m0/s1
- Oral Bioavailability
- 59.731
- Drug Likeness
- 0.457
- 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.
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