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163180-68-5 | 3a,6-Epoxy-3aH-isoindole-7-carboxylic acid, 1,2,3,6,7,7a-hexahydro-2-methyl-1-oxo-
CAS No: 163180-68-5 Catalog No: AG001TU1 MDL No:MFCD06799416
Product Description
Catalog Number:
AG001TU1
Chemical Name:
3a,6-Epoxy-3aH-isoindole-7-carboxylic acid, 1,2,3,6,7,7a-hexahydro-2-methyl-1-oxo-
CAS Number:
163180-68-5
Molecular Formula:
C10H11NO4
Molecular Weight:
209.1986
MDL Number:
MFCD06799416
IUPAC Name:
3-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid
InChI:
InChI=1S/C10H11NO4/c1-11-4-10-3-2-5(15-10)6(9(13)14)7(10)8(11)12/h2-3,5-7H,4H2,1H3,(H,13,14)
InChI Key:
DSGNMFPBRAMEKL-UHFFFAOYSA-N
SMILES:
OC(=O)C1C2C=CC3(C1C(=O)N(C3)C)O2
Properties
Complexity:
391
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
209.069g/mol
Formal Charge:
0
Heavy Atom Count:
15
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
209.201g/mol
Monoisotopic Mass:
209.069g/mol
Rotatable Bond Count:
1
Topological Polar Surface Area:
66.8A^2
Undefined Atom Stereocenter Count:
4
Undefined Bond Stereocenter Count:
0
XLogP3:
-1.3
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