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113721-82-7 | 2H-1-Benzopyran-3-propanoic acid, 7-amino-4-methyl-2-oxo-
CAS No: 113721-82-7 Catalog No: AG0009GD MDL No:
Product Description
Catalog Number:
AG0009GD
Chemical Name:
2H-1-Benzopyran-3-propanoic acid, 7-amino-4-methyl-2-oxo-
CAS Number:
113721-82-7
Molecular Formula:
C13H13NO4
Molecular Weight:
247.2466
IUPAC Name:
3-(7-amino-4-methyl-2-oxochromen-3-yl)propanoic acid
InChI:
InChI=1S/C13H13NO4/c1-7-9-3-2-8(14)6-11(9)18-13(17)10(7)4-5-12(15)16/h2-3,6H,4-5,14H2,1H3,(H,15,16)
InChI Key:
QKDMRMVKXDHVBF-UHFFFAOYSA-N
SMILES:
OC(=O)CCc1c(=O)oc2c(c1C)ccc(c2)N
Properties
Complexity:
402
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
247.084g/mol
Formal Charge:
0
Heavy Atom Count:
18
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
247.25g/mol
Monoisotopic Mass:
247.084g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
89.6A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
0.9
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