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87565-86-4 | 3-(3,6-dioxo-1,2,3,6-tetrahydropyridazin-1-yl)benzoic acid
CAS No: 87565-86-4 Catalog No: AG01A80D MDL No:MFCD01839102
Product Description
Catalog Number:
AG01A80D
Chemical Name:
3-(3,6-dioxo-1,2,3,6-tetrahydropyridazin-1-yl)benzoic acid
CAS Number:
87565-86-4
Molecular Formula:
C11H8N2O4
Molecular Weight:
232.1922
MDL Number:
MFCD01839102
IUPAC Name:
3-(3,6-dioxo-1H-pyridazin-2-yl)benzoic acid
InChI:
InChI=1S/C11H8N2O4/c14-9-4-5-10(15)13(12-9)8-3-1-2-7(6-8)11(16)17/h1-6H,(H,12,14)(H,16,17)
InChI Key:
HSOJCESKSZGRMS-UHFFFAOYSA-N
SMILES:
OC(=O)c1cccc(c1)n1[nH]c(=O)ccc1=O
Properties
Complexity:
391
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
232.048g/mol
Formal Charge:
0
Heavy Atom Count:
17
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
232.195g/mol
Monoisotopic Mass:
232.048g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
86.7A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
0.3
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