Mrv0541 02231219422D          

  7  6  0  0  0  0            999 V2000
   23.8347  -11.0864    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.2622  -11.4989    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.9767  -10.2614    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.1201  -11.4989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4057  -11.0864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6912  -11.4989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9767  -11.0864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  2  7  1  0  0  0  0
  3  7  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0003381

> <DATABASE_NAME>
bmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C4H6O3/c5-3-1-2-4(6)7/h1-2,5H,3H2,(H,6,7)/b2-1+

> <INCHI_KEY>
RMQJECWPWQIIPW-OWOJBTEDSA-N

> <FORMULA>
C4H6O3

> <MOLECULAR_WEIGHT>
102.0886

> <EXACT_MASS>
102.031694058

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
9.340497730779669

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2E)-4-hydroxybut-2-enoic acid

> <ALOGPS_LOGP>
-0.31

> <JCHEM_LOGP>
-0.3611888693333335

> <ALOGPS_LOGS>
0.36

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
15.643719973318369

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.445132728497078

> <JCHEM_PKA_STRONGEST_BASIC>
-2.5471423248043683

> <JCHEM_POLAR_SURFACE_AREA>
57.53

> <JCHEM_REFRACTIVITY>
24.739599999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.31e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-hydroxycrotonic acid

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0003381

> <GENERIC_NAME>
4-Hydroxycrotonic acid

> <SYNONYMS>
4-Hydroxy-2-butenoate; 4-Hydroxy-2-butenoic acid; 4-hydroxy-Crotonic acid; gamma-hydroxy-Crotonic acid; gamma-Hydroxycrotonic acid

$$$$