Mrv0541 02241217232D          

 15 14  0  0  0  0            999 V2000
   -2.5007    0.7934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7869    1.2060    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0719    0.7934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3568    1.2060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3568    0.7934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0719    1.2060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7870    0.7934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7870   -0.0316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5007   -0.4442    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3568   -0.0316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3568   -0.4442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0719   -0.0316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7869   -0.4442    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0719   -0.4442    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.8080   -1.2060    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3 12  2  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  5 10  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 14  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
M  CHG  2  14  -1  15   1
M  END
> <DATABASE_ID>
FDB019993

> <DATABASE_NAME>
foodb

> <SMILES>
[Na+].COC1=C(O)C=CC(\C=C/C([O-])=O)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C10H10O4.Na/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13;/h2-6,11H,1H3,(H,12,13);/q;+1/p-1/b5-3-;

> <INCHI_KEY>
NCTHNHPAQAVBEB-FBZPGIPVSA-M

> <FORMULA>
C10H9NaO4

> <MOLECULAR_WEIGHT>
216.1658

> <EXACT_MASS>
216.039853451

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
18.419892305837795

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
sodium (2Z)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate

> <ALOGPS_LOGP>
2.01

> <JCHEM_LOGP>
1.6748496726666668

> <ALOGPS_LOGS>
-1.83

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.982312686134675

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.26734883298399

> <JCHEM_PKA_STRONGEST_BASIC>
-4.893961538434384

> <JCHEM_POLAR_SURFACE_AREA>
69.59

> <JCHEM_REFRACTIVITY>
62.34110000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.21e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
sodium (2Z)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB019993

> <GENERIC_NAME>
Sodium ferulate

$$$$