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183510-01-2 | 1-Azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid, 7-amino-3-methyl-8-oxo-, (6R-trans)- (9CI)
CAS No: 183510-01-2 Catalog No: AG0027NF MDL No:
Product Description
Catalog Number:
AG0027NF
Chemical Name:
1-Azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid, 7-amino-3-methyl-8-oxo-, (6R-trans)- (9CI)
CAS Number:
183510-01-2
Molecular Formula:
C9H12N2O3
Molecular Weight:
196.2032
IUPAC Name:
(6R,7S)-7-amino-3-methyl-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
InChI:
InChI=1S/C9H12N2O3/c1-4-2-3-5-6(10)8(12)11(5)7(4)9(13)14/h5-6H,2-3,10H2,1H3,(H,13,14)/t5-,6+/m1/s1
InChI Key:
TTXYGZPFNFVSFJ-RITPCOANSA-N
SMILES:
O=C1[C@@H](N)[C@@H]2N1C(=C(CC2)C)C(=O)O
Properties
Complexity:
348
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
2
Defined Bond Stereocenter Count:
0
Exact Mass:
196.085g/mol
Formal Charge:
0
Heavy Atom Count:
14
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
196.206g/mol
Monoisotopic Mass:
196.085g/mol
Rotatable Bond Count:
1
Topological Polar Surface Area:
83.6A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
-3.1
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