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1385732-33-1 | 2-[2-(5-Iodo-furan-2-yl)-vinyl]-3-nitro-benzoic acid
CAS No: 1385732-33-1 Catalog No: AG00JRXJ MDL No:
Product Description
Catalog Number:
AG00JRXJ
Chemical Name:
2-[2-(5-Iodo-furan-2-yl)-vinyl]-3-nitro-benzoic acid
CAS Number:
1385732-33-1
Molecular Formula:
C13H8INO5
Molecular Weight:
385.1108
IUPAC Name:
2-[(E)-2-(5-iodofuran-2-yl)ethenyl]-3-nitrobenzoic acid
InChI:
InChI=1S/C13H8INO5/c14-12-7-5-8(20-12)4-6-9-10(13(16)17)2-1-3-11(9)15(18)19/h1-7H,(H,16,17)/b6-4+
InChI Key:
LRDQPIBXXODFJF-GQCTYLIASA-N
SMILES:
Ic1ccc(o1)/C=C/c1c(cccc1[N+](=O)[O-])C(=O)O
Properties
Complexity:
408
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
1
Exact Mass:
384.945g/mol
Formal Charge:
0
Heavy Atom Count:
20
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
385.113g/mol
Monoisotopic Mass:
384.945g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
96.3A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3.3
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