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861591-89-1 | 5-Isoxazolepropanoicacid, 3-methoxy-4-nitro-
CAS No: 861591-89-1 Catalog No: AG004KUM MDL No:
Product Description
Catalog Number:
AG004KUM
Chemical Name:
5-Isoxazolepropanoicacid, 3-methoxy-4-nitro-
CAS Number:
861591-89-1
Molecular Formula:
C7H8N2O6
Molecular Weight:
216.1482
IUPAC Name:
3-(3-methoxy-4-nitro-1,2-oxazol-5-yl)propanoic acid
InChI:
InChI=1S/C7H8N2O6/c1-14-7-6(9(12)13)4(15-8-7)2-3-5(10)11/h2-3H2,1H3,(H,10,11)
InChI Key:
SIUVETIISOKNQL-UHFFFAOYSA-N
SMILES:
[O-][N+](=O)c1c(CCC(=O)O)onc1OC
Properties
Complexity:
252
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
216.038g/mol
Formal Charge:
0
Heavy Atom Count:
15
Hydrogen Bond Acceptor Count:
7
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
216.149g/mol
Monoisotopic Mass:
216.038g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
118A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
0.3
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