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1828-86-0 | 1-[(4-methoxyphenyl)methyl]-1,2,3,6-tetrahydropyridazine-3,6-dione
CAS No: 1828-86-0 Catalog No: AG01EIST MDL No:
Product Description
Catalog Number:
AG01EIST
Chemical Name:
1-[(4-methoxyphenyl)methyl]-1,2,3,6-tetrahydropyridazine-3,6-dione
CAS Number:
1828-86-0
Molecular Formula:
C12H12N2O3
Molecular Weight:
232.2353
IUPAC Name:
1-[(4-methoxyphenyl)methyl]pyridazin-1-ium-3,6-dione
InChI:
InChI=1S/C12H11N2O3/c1-17-10-4-2-9(3-5-10)8-14-12(16)7-6-11(15)13-14/h2-7H,8H2,1H3/q+1
InChI Key:
NLKKOWAKUXFKDD-UHFFFAOYSA-N
SMILES:
COc1ccc(cc1)Cn1[nH]c(=O)ccc1=O
Properties
Complexity:
379
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
231.077g/mol
Formal Charge:
1
Heavy Atom Count:
17
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
231.231g/mol
Monoisotopic Mass:
231.077g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
58.7A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.6
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