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1217-58-9 | 9H-Xanthene-9-acetic acid
CAS No: 1217-58-9 Catalog No: AG0015LG MDL No:MFCD00197336
Product Description
Catalog Number:
AG0015LG
Chemical Name:
9H-Xanthene-9-acetic acid
CAS Number:
1217-58-9
Molecular Formula:
C15H12O3
Molecular Weight:
240.2540
MDL Number:
MFCD00197336
IUPAC Name:
2-(9H-xanthen-9-yl)acetic acid
InChI:
InChI=1S/C15H12O3/c16-15(17)9-12-10-5-1-3-7-13(10)18-14-8-4-2-6-11(12)14/h1-8,12H,9H2,(H,16,17)
InChI Key:
WBWAHPQXFIMEOA-UHFFFAOYSA-N
SMILES:
OC(=O)CC1c2ccccc2Oc2c1cccc2
Properties
Complexity:
293
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
240.079g/mol
Formal Charge:
0
Heavy Atom Count:
18
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
240.258g/mol
Monoisotopic Mass:
240.079g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
46.5A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.7
Literature
| Title | Journal |
|---|---|
| Synthesis and SAR studies of 1,4-benzoxazine MenB inhibitors: novel antibacterial agents against Mycobacterium tuberculosis. | Bioorganic & medicinal chemistry letters 20101101 |
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