Mrv1652306172221492D
13 13 0 0 0 0 999 V2000
1.2352 0.6294 0.0000 C 0 5 0 0 0 0 0 0 0 0 0 0
-0.8843 0.8843 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5678 1.1143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0997 0.6294 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4974 0.3323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9803 -0.1553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5678 1.9393 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3259 -0.4747 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2820 0.5872 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0
1.4652 -0.8227 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2822 2.3518 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1467 2.3518 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0
0.1553 -0.1553 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3 1 1 0 0 0 0
4 2 1 0 0 0 0
4 3 2 0 0 0 0
5 2 1 0 0 0 0
6 1 1 0 0 0 0
7 3 1 0 0 0 0
8 5 2 0 0 0 0
9 5 1 0 0 0 0
10 6 2 0 0 0 0
11 7 2 0 0 0 0
12 7 1 0 0 0 0
13 4 1 0 0 0 0
13 6 1 0 0 0 0
M CHG 3 1 -1 9 -1 12 -1
M END
> <DATABASE_ID>
MMDBc0055351
> <DATABASE_NAME>
MIME
> <SMILES>
[O-]C(=O)CC1=C([CH-]C(=O)O1)C([O-])=O
> <INCHI_IDENTIFIER>
InChI=1S/C7H5O6/c8-5(9)2-4-3(7(11)12)1-6(10)13-4/h1H,2H2,(H,8,9)(H,11,12)/q-1/p-2
> <INCHI_KEY>
YTGSUEIQIFKYDP-UHFFFAOYSA-L
> <FORMULA>
C7H3O6
> <MOLECULAR_WEIGHT>
183.097
> <EXACT_MASS>
182.994608556
> <JCHEM_ACCEPTOR_COUNT>
5
> <JCHEM_ATOM_COUNT>
16
> <JCHEM_AVERAGE_POLARIZABILITY>
14.347581926304699
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
0
> <JCHEM_FORMAL_CHARGE>
-3
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
5-(carboxymethyl)-2-oxo-2,3-dihydrofuran-3-ide-4-carboxylate
> <JCHEM_LOGP>
-0.9728883119999999
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
1
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2
> <JCHEM_PKA>
3.704735955317078
> <JCHEM_PKA_STRONGEST_ACIDIC>
2.6959085221264507
> <JCHEM_PKA_STRONGEST_BASIC>
-7.228231882499257
> <JCHEM_POLAR_SURFACE_AREA>
106.56
> <JCHEM_REFRACTIVITY>
58.6987
> <JCHEM_ROTATABLE_BOND_COUNT>
3
> <JCHEM_RULE_OF_FIVE>
1
> <JCHEM_TRADITIONAL_IUPAC>
5-(carboxymethyl)-2-oxo-3H-furan-3-ide-4-carboxylate
> <JCHEM_VEBER_RULE>
0
$$$$