Mrv1652309131710502D          

 23 25  0  0  0  0            999 V2000
    1.7309    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0309   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5559    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2059   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4434    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3184    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9684    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0309    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7309   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2059    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5559   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9684    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2684    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4934    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4434    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3184   -1.0164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6359    2.3264    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5559    2.5559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2059   -1.7309    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9684   -1.0164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  2  0  0  0  0
  4  2  2  0  0  0  0
  5  2  1  0  0  0  0
  6  1  1  0  0  0  0
  7  4  1  0  0  0  0
  8  3  1  0  0  0  0
  8  7  1  0  0  0  0
  9  5  2  0  0  0  0
 10  6  2  0  0  0  0
 11  7  2  0  0  0  0
 11  9  1  0  0  0  0
 12  8  2  0  0  0  0
 12 10  1  0  0  0  0
 13  3  1  0  0  0  0
 14  4  1  0  0  0  0
 15  5  1  0  0  0  0
 16  6  1  0  0  0  0
 17  9  1  0  0  0  0
 18 10  1  0  0  0  0
 19 11  1  0  0  0  0
 20 13  2  0  0  0  0
 21 13  1  0  0  0  0
 22 14  2  0  0  0  0
 23 12  1  0  0  0  0
 23 14  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM026203

> <DATABASE_NAME>
chemdb

> <SMILES>
OC(=O)C1=CC(O)=C(O)C2=C1C1=C(O)C(O)=C(O)C=C1C(=O)O2

> <INCHI_IDENTIFIER>
InChI=1S/C14H8O9/c15-5-2-4-7(11(19)9(5)17)8-3(13(20)21)1-6(16)10(18)12(8)23-14(4)22/h1-2,15-19H,(H,20,21)

> <INCHI_KEY>
FLZGFQFYDGHWLR-UHFFFAOYSA-N

> <FORMULA>
C14H8O9

> <MOLECULAR_WEIGHT>
320.2079

> <EXACT_MASS>
320.016831854

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
31

> <JCHEM_AVERAGE_POLARIZABILITY>
27.857877307297134

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3,4,8,9,10-pentahydroxy-6-oxo-6H-benzo[c]chromene-1-carboxylic acid

> <ALOGPS_LOGP>
1.97

> <JCHEM_LOGP>
1.7150837409999997

> <ALOGPS_LOGS>
-2.75

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
7.049985505419112

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.446168580859518

> <JCHEM_PKA_STRONGEST_BASIC>
-4.79103852268332

> <JCHEM_POLAR_SURFACE_AREA>
164.74999999999997

> <JCHEM_REFRACTIVITY>
74.0998

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.74e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3,4,8,9,10-pentahydroxy-6-oxobenzo[c]chromene-1-carboxylic acid

> <JCHEM_VEBER_RULE>
0

> <NAME>
Luteic acid

$$$$