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123324-64-1 | 1,3-Benzenedicarboxylic acid, 5-[2-(4-hydroxy-5-oxo-1,3,6-cycloheptatrien-1-yl)diazenyl]-
CAS No: 123324-64-1 Catalog No: AG000KCD MDL No:
Product Description
Catalog Number:
AG000KCD
Chemical Name:
1,3-Benzenedicarboxylic acid, 5-[2-(4-hydroxy-5-oxo-1,3,6-cycloheptatrien-1-yl)diazenyl]-
CAS Number:
123324-64-1
Molecular Formula:
C15H10N2O6
Molecular Weight:
314.2497
IUPAC Name:
5-[(4-hydroxy-5-oxocyclohepta-1,3,6-trien-1-yl)diazenyl]benzene-1,3-dicarboxylic acid
InChI:
InChI=1S/C15H10N2O6/c18-12-3-1-10(2-4-13(12)19)16-17-11-6-8(14(20)21)5-9(7-11)15(22)23/h1-7H,(H,18,19)(H,20,21)(H,22,23)
InChI Key:
BVFADXPGZHCCRQ-UHFFFAOYSA-N
SMILES:
OC(=O)c1cc(N=Nc2ccc(c(=O)cc2)O)cc(c1)C(=O)O
Properties
Complexity:
624
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
314.054g/mol
Formal Charge:
0
Heavy Atom Count:
23
Hydrogen Bond Acceptor Count:
8
Hydrogen Bond Donor Count:
3
Isotope Atom Count:
0
Molecular Weight:
314.253g/mol
Monoisotopic Mass:
314.054g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
137A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.3
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