
  Mrv0541 02231219212D          

  9  8  0  0  0  0            999 V2000
   18.0688  -11.8270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.6413  -12.2396    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.7833  -13.0646    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.9267  -11.0020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.4978  -11.8270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7833  -12.2396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9267  -11.8270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2123  -12.2396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2123  -13.0646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  2  7  1  0  0  0  0
  3  6  2  0  0  0  0
  4  7  2  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
M  END
> <DATABASE_ID>
M2MDB000440

> <DATABASE_NAME>
M2MDB

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

> <INCHI_IDENTIFIER>
InChI=1S/C5H6O4/c1-3(5(8)9)2-4(6)7/h1-2H2,(H,6,7)(H,8,9)

> <INCHI_KEY>
LVHBHZANLOWSRM-UHFFFAOYSA-N

> <FORMULA>
C5H6O4

> <MOLECULAR_WEIGHT>
130.0987

> <EXACT_MASS>
130.02660868

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
11.058996822042488

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-methylidenebutanedioic acid

> <ALOGPS_LOGP>
0.00

> <JCHEM_LOGP>
0.052824681999999894

> <ALOGPS_LOGS>
-0.31

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
4.492219330986345

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.6521044530966424

> <JCHEM_POLAR_SURFACE_AREA>
74.6

> <JCHEM_REFRACTIVITY>
27.9149

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.30e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
itaconic acid

> <JCHEM_VEBER_RULE>
0

$$$$
