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124066-45-1 | Acetic acid, 2-[[6-(4-nitrophenoxy)-4-pyrimidinyl]thio]-, ethyl ester
CAS No: 124066-45-1 Catalog No: AG000LJ1 MDL No:
Product Description
Catalog Number:
AG000LJ1
Chemical Name:
Acetic acid, 2-[[6-(4-nitrophenoxy)-4-pyrimidinyl]thio]-, ethyl ester
CAS Number:
124066-45-1
Molecular Formula:
C14H13N3O5S
Molecular Weight:
335.3351
IUPAC Name:
ethyl 2-[6-(4-nitrophenoxy)pyrimidin-4-yl]sulfanylacetate
InChI:
InChI=1S/C14H13N3O5S/c1-2-21-14(18)8-23-13-7-12(15-9-16-13)22-11-5-3-10(4-6-11)17(19)20/h3-7,9H,2,8H2,1H3
InChI Key:
ULDSULJNVTWECZ-UHFFFAOYSA-N
SMILES:
CCOC(=O)CSc1ncnc(c1)Oc1ccc(cc1)[N+](=O)[O-]
Properties
Complexity:
398
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
335.058g/mol
Formal Charge:
0
Heavy Atom Count:
23
Hydrogen Bond Acceptor Count:
8
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
335.334g/mol
Monoisotopic Mass:
335.058g/mol
Rotatable Bond Count:
7
Topological Polar Surface Area:
132A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3
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