Mrv1652306172221592D
14 14 0 0 0 0 999 V2000
0.7145 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7145 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 -0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.7145 -0.4125 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0
0.0000 2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 2.4750 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0
-1.4289 0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7145 2.0625 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
5 4 2 0 0 0 0
6 3 2 0 0 0 0
6 5 1 0 0 0 0
7 4 1 0 0 0 0
8 5 1 0 0 0 0
9 2 2 0 0 0 0
9 3 1 0 0 0 0
10 6 1 0 0 0 0
11 7 2 0 0 0 0
12 7 1 0 0 0 0
13 8 1 0 0 0 0
14 8 2 0 0 0 0
M CHG 2 10 -1 12 -1
M END
> <DATABASE_ID>
MMDBc0055568
> <DATABASE_NAME>
MIME
> <SMILES>
CC1=C([O-])C(C(O)=O)=C(C=N1)C([O-])=O
> <INCHI_IDENTIFIER>
InChI=1S/C8H7NO5/c1-3-6(10)5(8(13)14)4(2-9-3)7(11)12/h2,10H,1H3,(H,11,12)(H,13,14)/p-2
> <INCHI_KEY>
LVJJEIJOKPHQOU-UHFFFAOYSA-L
> <FORMULA>
C8H5NO5
> <MOLECULAR_WEIGHT>
195.131
> <EXACT_MASS>
195.017869425
> <JCHEM_ACCEPTOR_COUNT>
6
> <JCHEM_ATOM_COUNT>
19
> <JCHEM_AVERAGE_POLARIZABILITY>
16.549408704052126
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
1
> <JCHEM_FORMAL_CHARGE>
-2
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
4-carboxy-6-methyl-5-oxidopyridine-3-carboxylate
> <JCHEM_LOGP>
0.32050452663533974
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
1
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2
> <JCHEM_PKA>
5.089542945013779
> <JCHEM_PKA_STRONGEST_ACIDIC>
3.608780355126188
> <JCHEM_PKA_STRONGEST_BASIC>
2.1161110877260154
> <JCHEM_POLAR_SURFACE_AREA>
113.38
> <JCHEM_REFRACTIVITY>
66.37330000000001
> <JCHEM_ROTATABLE_BOND_COUNT>
2
> <JCHEM_RULE_OF_FIVE>
1
> <JCHEM_TRADITIONAL_IUPAC>
4-carboxy-6-methyl-5-oxidopyridine-3-carboxylate
> <JCHEM_VEBER_RULE>
0
$$$$