Home Carboxys 1-methyl-2-oxoazepane-3-carboxylic acid

1-methyl-2-oxoazepane-3-carboxylic acid

CAS No.:
50585-84-7
Catalog Number:
AG01B6CB
Molecular Formula:
C8H13NO3
Molecular Weight:
171.1937
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Product Description
Catalog Number:
AG01B6CB
Chemical Name:
1-methyl-2-oxoazepane-3-carboxylic acid
CAS Number:
50585-84-7
Molecular Formula:
C8H13NO3
Molecular Weight:
171.1937
MDL Number:
MFCD20647109
IUPAC Name:
1-methyl-2-oxoazepane-3-carboxylic acid
InChI:
InChI=1S/C8H13NO3/c1-9-5-3-2-4-6(7(9)10)8(11)12/h6H,2-5H2,1H3,(H,11,12)
InChI Key:
GMRPEWVXEFQPRT-UHFFFAOYSA-N
SMILES:
OC(=O)C1CCCCN(C1=O)C
Properties
Complexity:
203  
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1  
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
171.09g/mol
Formal Charge:
0
Heavy Atom Count:
12  
Hydrogen Bond Acceptor Count:
3  
Hydrogen Bond Donor Count:
1  
Isotope Atom Count:
0
Molecular Weight:
171.196g/mol
Monoisotopic Mass:
171.09g/mol
Rotatable Bond Count:
1  
Topological Polar Surface Area:
57.6A^2
Undefined Atom Stereocenter Count:
1  
Undefined Bond Stereocenter Count:
0
XLogP3:
0.8  
Properties