Mrv0541 05061311112D          

 18 18  0  0  0  0            999 V2000
    3.4256    5.2393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4256    4.4143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7112    4.0018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7112    3.1768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9967    2.7643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2822    2.3518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9803   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3297   -0.8227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2352    0.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0059   -1.5764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1553   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.9393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8264   -1.6626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1467    2.3518    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1619   -2.4163    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3113   -0.9952    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0997    0.6294    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  3  0  0  0  0
  9  7  1  0  0  0  0
 10  8  2  0  0  0  0
 11  7  2  0  0  0  0
 11  8  1  0  0  0  0
 12  6  1  0  0  0  0
 13  9  2  0  0  0  0
 13 12  1  0  0  0  0
 14 10  1  0  0  0  0
 15 12  2  0  0  0  0
 16 14  2  0  0  0  0
 17 14  1  0  0  0  0
 18 11  1  0  0  0  0
 18 13  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM032821

> <DATABASE_NAME>
chemdb

> <SMILES>
CCCCC#CC(=O)C1=CC=C(O1)\C=C/C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C14H14O4/c1-2-3-4-5-6-12(15)13-9-7-11(18-13)8-10-14(16)17/h7-10H,2-4H2,1H3,(H,16,17)/b10-8-

> <INCHI_KEY>
RZGRQFVNPYQSLD-NTMALXAHSA-N

> <FORMULA>
C14H14O4

> <MOLECULAR_WEIGHT>
246.2586

> <EXACT_MASS>
246.089208936

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
26.16446771739696

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2Z)-3-[5-(hept-2-ynoyl)furan-2-yl]prop-2-enoic acid

> <ALOGPS_LOGP>
3.13

> <JCHEM_LOGP>
3.249433082

> <ALOGPS_LOGS>
-3.92

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.209217204077244

> <JCHEM_PKA_STRONGEST_BASIC>
-4.3556469375049245

> <JCHEM_POLAR_SURFACE_AREA>
67.51

> <JCHEM_REFRACTIVITY>
68.1752

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.95e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2Z)-3-[5-(hept-2-ynoyl)furan-2-yl]prop-2-enoic acid

> <JCHEM_VEBER_RULE>
0

> <NAME>
Dihydrowyerone acid

> <CAS>
70711-57-8

$$$$