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886505-59-5 | 2-(Azepan-1-yl);-2-oxoacetic acid
CAS No: 886505-59-5 Catalog No: AG0048M1 MDL No:MFCD06740189
Product Description
Catalog Number:
AG0048M1
Chemical Name:
2-(Azepan-1-yl);-2-oxoacetic acid
CAS Number:
886505-59-5
Molecular Formula:
C8H13NO3
Molecular Weight:
171.1937
MDL Number:
MFCD06740189
IUPAC Name:
2-(azepan-1-yl)-2-oxoacetic acid
InChI:
InChI=1S/C8H13NO3/c10-7(8(11)12)9-5-3-1-2-4-6-9/h1-6H2,(H,11,12)
InChI Key:
WMSWJANKPKLGLT-UHFFFAOYSA-N
SMILES:
O=C(C(=O)O)N1CCCCCC1
Properties
Complexity:
183
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:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
0.9
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