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17768-28-4 | Tricyclo[3.3.1.13,7]decane-1,3-diacetic acid
CAS No: 17768-28-4 Catalog No: AG0025G9 MDL No:MFCD00191708
Product Description
Catalog Number:
AG0025G9
Chemical Name:
Tricyclo[3.3.1.13,7]decane-1,3-diacetic acid
CAS Number:
17768-28-4
Molecular Formula:
C14H20O4
Molecular Weight:
252.3062
MDL Number:
MFCD00191708
IUPAC Name:
2-[3-(carboxymethyl)-1-adamantyl]acetic acid
InChI:
InChI=1S/C14H20O4/c15-11(16)6-13-2-9-1-10(4-13)5-14(3-9,8-13)7-12(17)18/h9-10H,1-8H2,(H,15,16)(H,17,18)
InChI Key:
UTENGZNBNPABQE-UHFFFAOYSA-N
SMILES:
OC(=O)CC12CC3CC(C1)CC(C2)(C3)CC(=O)O
EC Number:
241-751-6
Properties
Complexity:
353
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
252.136g/mol
Formal Charge:
0
Heavy Atom Count:
18
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
252.31g/mol
Monoisotopic Mass:
252.136g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
74.6A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.5
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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