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20943-48-0 | Benzoic acid, 4-(2,3-dihydro-3-oxo-1H-indazol-1-yl)-, butyl ester
CAS No: 20943-48-0 Catalog No: AG002K91 MDL No:
Product Description
Catalog Number:
AG002K91
Chemical Name:
Benzoic acid, 4-(2,3-dihydro-3-oxo-1H-indazol-1-yl)-, butyl ester
CAS Number:
20943-48-0
Molecular Formula:
C18H18N2O3
Molecular Weight:
310.3471
IUPAC Name:
butyl 4-(3-oxo-2H-indazol-1-yl)benzoate
InChI:
InChI=1S/C18H18N2O3/c1-2-3-12-23-18(22)13-8-10-14(11-9-13)20-16-7-5-4-6-15(16)17(21)19-20/h4-11H,2-3,12H2,1H3,(H,19,21)
InChI Key:
WSZNWXBQIWOIHW-UHFFFAOYSA-N
SMILES:
CCCCOC(=O)c1ccc(cc1)n1[nH]c(=O)c2c1cccc2
Properties
Complexity:
432
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
310.132g/mol
Formal Charge:
0
Heavy Atom Count:
23
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
310.353g/mol
Monoisotopic Mass:
310.132g/mol
Rotatable Bond Count:
6
Topological Polar Surface Area:
58.6A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
4
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