Mrv0541 02241209312D          

 14 13  0  0  0  0            999 V2000
   -1.4430   -0.7146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6184   -0.7146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2062   -1.4292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8553   -1.4292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2062    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6184   -2.1439    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6184    0.7146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6184    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2062    1.4292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0306   -0.7146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6184    2.1439    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6184    1.4292    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8553   -0.7146    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6184   -1.4292    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  4  1  0  0  0  0
  2  3  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  2  0  0  0  0
 10 13  1  0  0  0  0
 10 14  2  0  0  0  0
M  END
> <DATABASE_ID>
CHEM027366

> <DATABASE_NAME>
chemdb

> <SMILES>
C\C=C(/CO)C(CC(O)=O)CC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C9H14O5/c1-2-6(5-10)7(3-8(11)12)4-9(13)14/h2,7,10H,3-5H2,1H3,(H,11,12)(H,13,14)/b6-2+

> <INCHI_KEY>
FUMUSIMACHNZQF-QHHAFSJGSA-N

> <FORMULA>
C9H14O5

> <MOLECULAR_WEIGHT>
202.2045

> <EXACT_MASS>
202.084123558

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
19.46576894043794

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-[(2Z)-1-hydroxybut-2-en-2-yl]pentanedioic acid

> <ALOGPS_LOGP>
0.07

> <JCHEM_LOGP>
-0.17708941766666672

> <ALOGPS_LOGS>
-1.42

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
4.7155394020362404

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.987878471650757

> <JCHEM_PKA_STRONGEST_BASIC>
-1.778809481325288

> <JCHEM_POLAR_SURFACE_AREA>
94.83000000000001

> <JCHEM_REFRACTIVITY>
49.06190000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.62e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-[(2Z)-1-hydroxybut-2-en-2-yl]pentanedioic acid

> <JCHEM_VEBER_RULE>
0

> <NAME>
3-(1-Hydroxymethyl-1-propenyl)pentanedioic acid

$$$$