4-Benzothiazoleacetic Acid - CAS 208117-17-3
Catalog: |
BB073910 |
Product Name: |
4-Benzothiazoleacetic Acid |
CAS: |
208117-17-3 |
Synonyms: |
4-benzothiazoleacetic acid; 2-(Benzo[d]thiazol-4-yl)acetic acid; 2-(1,3-benzothiazol-4-yl)acetic acid; (1,3-Benzothiazol-4-yl)acetic acid; 4-benzothiazol-yl acetic acid; 2-(Benzo[d]thiazol-4-yl)aceticacid |
IUPAC Name: | 2-(1,3-benzothiazol-4-yl)acetic acid |
Molecular Weight: | 193.22 |
Molecular Formula: | C9H7NO2S |
Canonical SMILES: | C1=CC(=C2C(=C1)SC=N2)CC(=O)O |
InChI: | InChI=1S/C9H7NO2S/c11-8(12)4-6-2-1-3-7-9(6)10-5-13-7/h1-3,5H,4H2,(H,11,12) |
InChI Key: | YAQGYEOIXUKLKH-UHFFFAOYSA-N |
Complexity: | 210 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 0 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 193.01974964 |
Formal Charge: | 0 |
Heavy Atom Count: | 13 |
Hydrogen Bond Acceptor Count: | 4 |
Hydrogen Bond Donor Count: | 1 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 193.01974964 |
Rotatable Bond Count: | 2 |
Topological Polar Surface Area: | 78.4Ų |
Undefined Atom Stereocenter Count: | 0 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | 1.8 |
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