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26326-05-6 | But-3-ene-1,2,3-tricarboxylic acid
CAS No: 26326-05-6 Catalog No: AG002SQS MDL No:MFCD00014344
Product Description
Catalog Number:
AG002SQS
Chemical Name:
But-3-ene-1,2,3-tricarboxylic acid
CAS Number:
26326-05-6
Molecular Formula:
C7H8O6
Molecular Weight:
188.1348
MDL Number:
MFCD00014344
IUPAC Name:
but-3-ene-1,2,3-tricarboxylic acid
InChI:
InChI=1S/C7H8O6/c1-3(6(10)11)4(7(12)13)2-5(8)9/h4H,1-2H2,(H,8,9)(H,10,11)(H,12,13)
InChI Key:
WOZHZOLFFPSEAM-UHFFFAOYSA-N
SMILES:
OC(=O)CC(C(=C)C(=O)O)C(=O)O
EC Number:
247-612-6
Properties
Complexity:
266
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
188.032g/mol
Formal Charge:
0
Heavy Atom Count:
13
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
3
Isotope Atom Count:
0
Molecular Weight:
188.135g/mol
Monoisotopic Mass:
188.032g/mol
Rotatable Bond Count:
5
Topological Polar Surface Area:
112A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
-0.6
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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