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89462-32-8 | Benzeneacetic acid, 2-(3-amino-1,3-dioxopropyl)-, methyl ester
CAS No: 89462-32-8 Catalog No: AG00442W MDL No:
Product Description
Catalog Number:
AG00442W
Chemical Name:
Benzeneacetic acid, 2-(3-amino-1,3-dioxopropyl)-, methyl ester
CAS Number:
89462-32-8
Molecular Formula:
C12H13NO4
Molecular Weight:
235.2359
IUPAC Name:
methyl 2-[2-(3-amino-3-oxopropanoyl)phenyl]acetate
InChI:
InChI=1S/C12H13NO4/c1-17-12(16)6-8-4-2-3-5-9(8)10(14)7-11(13)15/h2-5H,6-7H2,1H3,(H2,13,15)
InChI Key:
NUYXYZGLBKOIOG-UHFFFAOYSA-N
SMILES:
COC(=O)Cc1ccccc1C(=O)CC(=O)N
Properties
Complexity:
314
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:
4
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
235.239g/mol
Monoisotopic Mass:
235.084g/mol
Rotatable Bond Count:
6
Topological Polar Surface Area:
86.5A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
0.4
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