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163035-51-6 | 3a,6-Epoxy-3aH-isoindole-7-carboxylic acid, 2-ethyl-1,2,3,6,7,7a-hexahydro-1-oxo-
CAS No: 163035-51-6 Catalog No: AG001TNB MDL No:MFCD06799417
Product Description
Catalog Number:
AG001TNB
Chemical Name:
3a,6-Epoxy-3aH-isoindole-7-carboxylic acid, 2-ethyl-1,2,3,6,7,7a-hexahydro-1-oxo-
CAS Number:
163035-51-6
Molecular Formula:
C11H13NO4
Molecular Weight:
223.2252
MDL Number:
MFCD06799417
IUPAC Name:
3-ethyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid
InChI:
InChI=1S/C11H13NO4/c1-2-12-5-11-4-3-6(16-11)7(10(14)15)8(11)9(12)13/h3-4,6-8H,2,5H2,1H3,(H,14,15)
InChI Key:
MIHCRRSFJZJEPF-UHFFFAOYSA-N
SMILES:
CCN1CC23C(C1=O)C(C(O2)C=C3)C(=O)O
Properties
Complexity:
405
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
223.084g/mol
Formal Charge:
0
Heavy Atom Count:
16
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
223.228g/mol
Monoisotopic Mass:
223.084g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
66.8A^2
Undefined Atom Stereocenter Count:
4
Undefined Bond Stereocenter Count:
0
XLogP3:
-0.9
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