
  Mrv0541 02241203522D          

 12 12  0  0  0  0            999 V2000
   15.9805  -11.6086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5680  -12.3225    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.8055  -11.6086    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.5680  -10.8939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9805  -10.1795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5680   -9.4648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7430   -9.4648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3305  -10.1795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7430  -10.8939    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.5055  -10.1795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0931   -9.4648    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0931  -10.8939    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  9  2  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
M  END
> <DATABASE_ID>
M2MDB000588

> <DATABASE_NAME>
M2MDB

> <SMILES>
OC(=O)C1CC=CC(=N1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C7H7NO4/c9-6(10)4-2-1-3-5(8-4)7(11)12/h1-2,5H,3H2,(H,9,10)(H,11,12)

> <INCHI_KEY>
UWOCFOFVIBZJGH-UHFFFAOYSA-N

> <FORMULA>
C7H7NO4

> <MOLECULAR_WEIGHT>
169.1348

> <EXACT_MASS>
169.037507717

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
15.076256835994267

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2,3-dihydropyridine-2,6-dicarboxylic acid

> <ALOGPS_LOGP>
0.12

> <JCHEM_LOGP>
0.661546247

> <ALOGPS_LOGS>
-1.39

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.918452620053926

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.1703299368072653

> <JCHEM_PKA_STRONGEST_BASIC>
-1.0507329103103578

> <JCHEM_POLAR_SURFACE_AREA>
86.96

> <JCHEM_REFRACTIVITY>
39.36300000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.84e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2,3-dihydrodipicolinic acid

> <JCHEM_VEBER_RULE>
0

$$$$
