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1855899-96-5 | 2-(3-ethoxy-4-nitro-1H-pyrazol-1-yl)propanoic acid
CAS No: 1855899-96-5 Catalog No: AG01FJ56 MDL No:
Product Description
Catalog Number:
AG01FJ56
Chemical Name:
2-(3-ethoxy-4-nitro-1H-pyrazol-1-yl)propanoic acid
CAS Number:
1855899-96-5
Molecular Formula:
C8H11N3O5
Molecular Weight:
229.1900
IUPAC Name:
2-(3-ethoxy-4-nitropyrazol-1-yl)propanoic acid
InChI:
InChI=1S/C8H11N3O5/c1-3-16-7-6(11(14)15)4-10(9-7)5(2)8(12)13/h4-5H,3H2,1-2H3,(H,12,13)
InChI Key:
JKUJWIZRUWNYKG-UHFFFAOYSA-N
SMILES:
CCOc1nn(cc1[N+](=O)[O-])C(C(=O)O)C
Properties
Complexity:
279
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
229.07g/mol
Formal Charge:
0
Heavy Atom Count:
16
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
229.192g/mol
Monoisotopic Mass:
229.07g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
110A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
0.8
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