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132813-86-6 | 1,3-Benzodioxole-5-acetic acid, 6-benzoyl-
CAS No: 132813-86-6 Catalog No: AG00117O MDL No:
Product Description
Catalog Number:
AG00117O
Chemical Name:
1,3-Benzodioxole-5-acetic acid, 6-benzoyl-
CAS Number:
132813-86-6
Molecular Formula:
C16H12O5
Molecular Weight:
284.2635
IUPAC Name:
2-(6-benzoyl-1,3-benzodioxol-5-yl)acetic acid
InChI:
InChI=1S/C16H12O5/c17-15(18)7-11-6-13-14(21-9-20-13)8-12(11)16(19)10-4-2-1-3-5-10/h1-6,8H,7,9H2,(H,17,18)
InChI Key:
RBGGMRJKTMAEGJ-UHFFFAOYSA-N
SMILES:
OC(=O)Cc1cc2OCOc2cc1C(=O)c1ccccc1
Properties
Complexity:
402
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
284.068g/mol
Formal Charge:
0
Heavy Atom Count:
21
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
284.267g/mol
Monoisotopic Mass:
284.068g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
72.8A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.5
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