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88991-29-1 | 2-Propenoic acid, 2-(acetylamino)-3-(5-nitro-2-thienyl)-, (Z)-
CAS No: 88991-29-1 Catalog No: AG004673 MDL No:
Product Description
Catalog Number:
AG004673
Chemical Name:
2-Propenoic acid, 2-(acetylamino)-3-(5-nitro-2-thienyl)-, (Z)-
CAS Number:
88991-29-1
Molecular Formula:
C9H8N2O5S
Molecular Weight:
256.2352
IUPAC Name:
2-acetamido-3-(5-nitrothiophen-2-yl)prop-2-enoic acid
InChI:
InChI=1S/C9H8N2O5S/c1-5(12)10-7(9(13)14)4-6-2-3-8(17-6)11(15)16/h2-4H,1H3,(H,10,12)(H,13,14)
InChI Key:
VRQPMQBOEYHEIX-UHFFFAOYSA-N
SMILES:
CC(=O)N/C(=C\c1ccc(s1)[N+](=O)[O-])/C(=O)O
Properties
Complexity:
376
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
256.015g/mol
Formal Charge:
0
Heavy Atom Count:
17
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
256.232g/mol
Monoisotopic Mass:
256.015g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
141A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
1
XLogP3:
1.1
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