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79669-76-4 | 2-(11-Oxo-6,11-dihydrodibenzo[b,e]oxepin-9-yl)acetic acid
CAS No: 79669-76-4 Catalog No: AG0050XJ MDL No:MFCD09031402
Product Description
Catalog Number:
AG0050XJ
Chemical Name:
2-(11-Oxo-6,11-dihydrodibenzo[b,e]oxepin-9-yl)acetic acid
CAS Number:
79669-76-4
Molecular Formula:
C16H12O4
Molecular Weight:
268.2641
MDL Number:
MFCD09031402
IUPAC Name:
2-(11-oxo-6H-benzo[c][1]benzoxepin-9-yl)acetic acid
InChI:
InChI=1S/C16H12O4/c17-15(18)8-10-5-6-11-9-20-14-4-2-1-3-12(14)16(19)13(11)7-10/h1-7H,8-9H2,(H,17,18)
InChI Key:
OWOZLTVSQSXUTQ-UHFFFAOYSA-N
SMILES:
OC(=O)Cc1ccc2c(c1)C(=O)c1ccccc1OC2
Properties
Complexity:
392
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
268.074g/mol
Formal Charge:
0
Heavy Atom Count:
20
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
268.268g/mol
Monoisotopic Mass:
268.074g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
63.6A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.4
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