Mrv0541 02241217122D          

 19 21  0  0  0  0            999 V2000
   -2.1407    0.6194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1407   -0.2056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4272   -0.6180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7150   -0.2056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7150    0.6194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4272    1.0305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0014   -0.6194    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7149   -0.2056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7149    0.6194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4285   -0.6180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1408   -0.2056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1408    0.6194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4285    1.0305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8558    1.0319    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4272    1.8555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8558   -0.6180    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4285   -1.4431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7135   -1.8555    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1435   -1.8555    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  2 16  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  5  6  2  0  0  0  0
  5  9  1  0  0  0  0
  6 15  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  9 13  1  0  0  0  0
 10 11  2  0  0  0  0
 10 17  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM026721

> <DATABASE_NAME>
chemdb

> <SMILES>
CC1=C2C(OC3=C2C=C(O)C=C3C(O)=O)=CC(O)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C14H10O5/c1-6-2-7(15)5-11-12(6)9-3-8(16)4-10(14(17)18)13(9)19-11/h2-5,15-16H,1H3,(H,17,18)

> <INCHI_KEY>
XERKTCDLFDGUHP-UHFFFAOYSA-N

> <FORMULA>
C14H10O5

> <MOLECULAR_WEIGHT>
258.2262

> <EXACT_MASS>
258.05282343

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
25.736093690178286

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4,11-dihydroxy-13-methyl-8-oxatricyclo[7.4.0.0²,⁷]trideca-1(13),2(7),3,5,9,11-hexaene-6-carboxylic acid

> <ALOGPS_LOGP>
2.39

> <JCHEM_LOGP>
2.7151207509999997

> <ALOGPS_LOGS>
-3.04

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.841174216442061

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.1468285255381065

> <JCHEM_PKA_STRONGEST_BASIC>
-3.5937550973124446

> <JCHEM_POLAR_SURFACE_AREA>
90.90000000000002

> <JCHEM_REFRACTIVITY>
67.486

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.38e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4,11-dihydroxy-13-methyl-8-oxatricyclo[7.4.0.0²,⁷]trideca-1(13),2(7),3,5,9,11-hexaene-6-carboxylic acid

> <JCHEM_VEBER_RULE>
0

> <NAME>
Porric acid C

> <CAS>
207285-04-9

$$$$