2-(2-Oxoazepan-3-yl)acetic Acid - CAS 827-67-8
Catalog: |
BB076479 |
Product Name: |
2-(2-Oxoazepan-3-yl)acetic Acid |
CAS: |
827-67-8 |
Synonyms: |
hexahydro-2-oxo-azepine-3-acetic acid (7CI); Hexahydro-2-oxo-1H-azepine-3-acetic acid |
IUPAC Name: | 2-(2-oxoazepan-3-yl)acetic acid |
Molecular Weight: | 171.19 |
Molecular Formula: | C8H13NO3 |
Canonical SMILES: | C1CCNC(=O)C(C1)CC(=O)O |
InChI: | InChI=1S/C8H13NO3/c10-7(11)5-6-3-1-2-4-9-8(6)12/h6H,1-5H2,(H,9,12)(H,10,11) |
InChI Key: | KDKKRNOYSMNNJF-UHFFFAOYSA-N |
Complexity: | 191 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 0 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 171.08954328 |
Formal Charge: | 0 |
Heavy Atom Count: | 12 |
Hydrogen Bond Acceptor Count: | 3 |
Hydrogen Bond Donor Count: | 2 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 171.08954328 |
Rotatable Bond Count: | 2 |
Topological Polar Surface Area: | 66.4Ų |
Undefined Atom Stereocenter Count: | 1 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | -0.1 |
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