3-Tetrazol-2-yl-adamantane-1-carboxylic acid - CAS 438218-00-9
Catalog: |
BB045218 |
Product Name: |
3-Tetrazol-2-yl-adamantane-1-carboxylic acid |
CAS: |
438218-00-9 |
Synonyms: |
3-(2H-tetraazol-2-yl)adamantane-1-carboxylic acid; 3-(1,2,3,4-tetrazol-2-yl)adamantane-1-carboxylic acid |
IUPAC Name: | 3-(tetrazol-2-yl)adamantane-1-carboxylic acid |
Description: | 3-Tetrazol-2-yl-adamantane-1-carboxylic acid (CAS# 438218-00-9 ) is a useful research chemical. |
Molecular Weight: | 248.28 |
Molecular Formula: | C12H16N4O2 |
Canonical SMILES: | C1C2CC3(CC1CC(C2)(C3)N4N=CN=N4)C(=O)O |
InChI: | InChI=1S/C12H16N4O2/c17-10(18)11-2-8-1-9(3-11)5-12(4-8,6-11)16-14-7-13-15-16/h7-9H,1-6H2,(H,17,18) |
InChI Key: | HBNIPLONHFFQIY-UHFFFAOYSA-N |
Complexity: | 386 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 0 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 248.12732577 |
Formal Charge: | 0 |
Heavy Atom Count: | 18 |
Hydrogen Bond Acceptor Count: | 5 |
Hydrogen Bond Donor Count: | 1 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 248.12732577 |
Rotatable Bond Count: | 2 |
Topological Polar Surface Area: | 80.9 |
Undefined Atom Stereocenter Count: | 2 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | 1.7 |
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