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116778-83-7 | L-Proline, 1-(6-methyl-3,4-dioxo-1,5-cyclohexadien-1-yl)-
CAS No: 116778-83-7 Catalog No: AG000D74 MDL No:
Product Description
Catalog Number:
AG000D74
Chemical Name:
L-Proline, 1-(6-methyl-3,4-dioxo-1,5-cyclohexadien-1-yl)-
CAS Number:
116778-83-7
Molecular Formula:
C12H13NO4
Molecular Weight:
235.2359
IUPAC Name:
1-(6-methyl-3,4-dioxocyclohexa-1,5-dien-1-yl)pyrrolidine-2-carboxylic acid
InChI:
InChI=1S/C12H13NO4/c1-7-5-10(14)11(15)6-9(7)13-4-2-3-8(13)12(16)17/h5-6,8H,2-4H2,1H3,(H,16,17)
InChI Key:
NKHGMBHDCAOTDR-UHFFFAOYSA-N
SMILES:
OC(=O)[C@@H]1CCCN1C1=CC(=O)C(=O)C=C1C
Properties
Complexity:
461
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
235.084g/mol
Formal Charge:
0
Heavy Atom Count:
17
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
235.239g/mol
Monoisotopic Mass:
235.084g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
74.7A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
0.2
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