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88421-76-5 | 1,3-Benzenedipropanoic acid, 4,6-dihydroxy-5-nitro-, dimethyl ester
CAS No: 88421-76-5 Catalog No: AG004EW2 MDL No:
Product Description
Catalog Number:
AG004EW2
Chemical Name:
1,3-Benzenedipropanoic acid, 4,6-dihydroxy-5-nitro-, dimethyl ester
CAS Number:
88421-76-5
Molecular Formula:
C14H17NO8
Molecular Weight:
327.2867
IUPAC Name:
methyl 3-[2,4-dihydroxy-5-(3-methoxy-3-oxopropyl)-3-nitrophenyl]propanoate
InChI:
InChI=1S/C14H17NO8/c1-22-10(16)5-3-8-7-9(4-6-11(17)23-2)14(19)12(13(8)18)15(20)21/h7,18-19H,3-6H2,1-2H3
InChI Key:
REZJLMCWJCLNMC-UHFFFAOYSA-N
SMILES:
COC(=O)CCc1cc(CCC(=O)OC)c(c(c1O)[N+](=O)[O-])O
Properties
Complexity:
403
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
327.095g/mol
Formal Charge:
0
Heavy Atom Count:
23
Hydrogen Bond Acceptor Count:
8
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
327.289g/mol
Monoisotopic Mass:
327.095g/mol
Rotatable Bond Count:
8
Topological Polar Surface Area:
139A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.3
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