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Home > Nitro Compounds > 189869-64-5
189869-64-5 | Benzoic acid, 3,4,5-trihydroxy-2-[2-(4-nitrophenyl)diazenyl]-
CAS No: 189869-64-5 Catalog No: AG002E1K MDL No:
Product Description
Catalog Number:
AG002E1K
Chemical Name:
Benzoic acid, 3,4,5-trihydroxy-2-[2-(4-nitrophenyl)diazenyl]-
CAS Number:
189869-64-5
Molecular Formula:
C13H9N3O7
Molecular Weight:
319.2265
IUPAC Name:
3,4,5-trihydroxy-2-[(4-nitrophenyl)diazenyl]benzoic acid
InChI:
InChI=1S/C13H9N3O7/c17-9-5-8(13(20)21)10(12(19)11(9)18)15-14-6-1-3-7(4-2-6)16(22)23/h1-5,17-19H,(H,20,21)
InChI Key:
TTXSHKFNMTVOEW-UHFFFAOYSA-N
SMILES:
OC(=O)c1cc(O)c(c(c1N=Nc1ccc(cc1)[N+](=O)[O-])O)O
Properties
Complexity:
473
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
319.044g/mol
Formal Charge:
0
Heavy Atom Count:
23
Hydrogen Bond Acceptor Count:
9
Hydrogen Bond Donor Count:
4
Isotope Atom Count:
0
Molecular Weight:
319.229g/mol
Monoisotopic Mass:
319.044g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
169A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2
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