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83384-45-6 | Benzoic acid, 2-[(4-oxo-4H-1-benzopyran-2-yl)methyl]-
CAS No: 83384-45-6 Catalog No: AG0054LP MDL No:
Product Description
Catalog Number:
AG0054LP
Chemical Name:
Benzoic acid, 2-[(4-oxo-4H-1-benzopyran-2-yl)methyl]-
CAS Number:
83384-45-6
Molecular Formula:
C17H12O4
Molecular Weight:
280.2748
IUPAC Name:
2-[(4-oxochromen-2-yl)methyl]benzoic acid
InChI:
InChI=1S/C17H12O4/c18-15-10-12(21-16-8-4-3-7-14(15)16)9-11-5-1-2-6-13(11)17(19)20/h1-8,10H,9H2,(H,19,20)
InChI Key:
XTIXXTOYGHWMFU-UHFFFAOYSA-N
SMILES:
OC(=O)c1ccccc1Cc1cc(=O)c2c(o1)cccc2
Properties
Complexity:
454
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
280.074g/mol
Formal Charge:
0
Heavy Atom Count:
21
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
280.279g/mol
Monoisotopic Mass:
280.074g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
63.6A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3
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