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85959-44-0 | L-Proline, 5-oxo-,barium salt (2:1)
CAS No: 85959-44-0 Catalog No: AG004W2G MDL No:
Product Description
Catalog Number:
AG004W2G
Chemical Name:
L-Proline, 5-oxo-,barium salt (2:1)
CAS Number:
85959-44-0
Molecular Formula:
C10H12BaN2O6
Molecular Weight:
393.5391
IUPAC Name:
barium(2+);(2S)-5-oxopyrrolidine-2-carboxylate
InChI:
InChI=1S/2C5H7NO3.Ba/c2*7-4-2-1-3(6-4)5(8)9;/h2*3H,1-2H2,(H,6,7)(H,8,9);/q;;+2/p-2/t2*3-;/m00./s1
InChI Key:
WHSQXGSLLYMUIG-QHTZZOMLSA-L
SMILES:
O=C1CC[C@H](N1)C(=O)[O-].O=C1CC[C@H](N1)C(=O)[O-].[Ba+2]
EC Number:
289-037-3
Properties
Complexity:
149
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
3
Defined Atom Stereocenter Count:
2
Defined Bond Stereocenter Count:
0
Exact Mass:
393.975g/mol
Formal Charge:
0
Heavy Atom Count:
19
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
393.541g/mol
Monoisotopic Mass:
393.975g/mol
Rotatable Bond Count:
0
Topological Polar Surface Area:
139A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
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