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126145-51-5 | Benzoic acid, 2-hydroxy-5-tricyclo[3.3.1.13,7]dec-1-yl-
CAS No: 126145-51-5 Catalog No: AG000RRN MDL No:MFCD00194285
Product Description
Catalog Number:
AG000RRN
Chemical Name:
Benzoic acid, 2-hydroxy-5-tricyclo[3.3.1.13,7]dec-1-yl-
CAS Number:
126145-51-5
Molecular Formula:
C17H20O3
Molecular Weight:
272.3389
MDL Number:
MFCD00194285
IUPAC Name:
5-(1-adamantyl)-2-hydroxybenzoic acid
InChI:
InChI=1S/C17H20O3/c18-15-2-1-13(6-14(15)16(19)20)17-7-10-3-11(8-17)5-12(4-10)9-17/h1-2,6,10-12,18H,3-5,7-9H2,(H,19,20)
InChI Key:
KUCGAGONGXZTOE-UHFFFAOYSA-N
SMILES:
OC(=O)c1cc(ccc1O)C12CC3CC(C2)CC(C1)C3
Properties
Complexity:
375
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
272.141g/mol
Formal Charge:
0
Heavy Atom Count:
20
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
272.344g/mol
Monoisotopic Mass:
272.141g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
57.5A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
5.8
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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