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52196-99-3 | 3H-Isoxazolo[3,4-d]azepin-3-one,1,4,5,6,7,8-hexahydro-(9CI)
CAS No: 52196-99-3 Catalog No: AG00DXGS MDL No:
Product Description
Catalog Number:
AG00DXGS
Chemical Name:
3H-Isoxazolo[3,4-d]azepin-3-one,1,4,5,6,7,8-hexahydro-(9CI)
CAS Number:
52196-99-3
IUPAC Name:
1,4,5,6,7,8-hexahydro-[1,2]oxazolo[3,4-d]azepin-3-one
InChI:
InChI=1S/C7H10N2O2/c10-7-5-1-3-8-4-2-6(5)9-11-7/h8-9H,1-4H2
InChI Key:
HJYDVFJJXSVJQI-UHFFFAOYSA-N
Properties
Complexity:
223
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
154.074g/mol
Formal Charge:
0
Heavy Atom Count:
11
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
154.169g/mol
Monoisotopic Mass:
154.074g/mol
Rotatable Bond Count:
0
Topological Polar Surface Area:
50.4A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
0.2
Literature
| Title | Journal |
|---|---|
| Superimposition-based protocol as a tool for determining bioactive conformations. I. Application to ligands of the glycinergic receptor (GlyR). | Journal of molecular graphics & modelling 20010101 |
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