Mrv0541 02241212572D          

 26 28  0  0  0  0            999 V2000
   -4.5670    4.0661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2814    3.6536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2814    2.8286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5670    2.4161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8525    2.8286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8525    3.6536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1380    2.4160    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4235    2.8285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4235    3.6535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1380    4.0660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5670    4.8911    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8525    5.3036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9959    4.0661    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7104    3.6536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9959    2.4161    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5670    1.5911    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8525    1.1786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1380    4.8910    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7091    2.4160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9946    2.8285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7091    1.5910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9946    1.1785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2801    1.5910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2801    2.4160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4343    1.1785    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1488    1.5910    0.0000 C   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
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  7  1  0  0  0  0
  5  6  2  0  0  0  0
  6 10  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  1 11  1  0  0  0  0
 11 12  1  0  0  0  0
  2 13  1  0  0  0  0
 13 14  1  0  0  0  0
  3 15  1  0  0  0  0
  4 16  1  0  0  0  0
 16 17  1  0  0  0  0
 10 18  2  0  0  0  0
  8 19  1  0  0  0  0
 20 19  2  0  0  0  0
 19 21  1  0  0  0  0
 20 24  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM026504

> <DATABASE_NAME>
chemdb

> <SMILES>
COC1=CC=C(C=C1)C1=CC(=O)C2=C(O1)C(OC)=C(O)C(OC)=C2OC

> <INCHI_IDENTIFIER>
InChI=1S/C19H18O7/c1-22-11-7-5-10(6-8-11)13-9-12(20)14-16(23-2)18(24-3)15(21)19(25-4)17(14)26-13/h5-9,21H,1-4H3

> <INCHI_KEY>
IPCCBZZCWJJFIF-UHFFFAOYSA-N

> <FORMULA>
C19H18O7

> <MOLECULAR_WEIGHT>
358.342

> <EXACT_MASS>
358.10525293

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
36.77085286973481

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
7-hydroxy-5,6,8-trimethoxy-2-(4-methoxyphenyl)-4H-chromen-4-one

> <ALOGPS_LOGP>
3.01

> <JCHEM_LOGP>
2.0331347143333334

> <ALOGPS_LOGS>
-4.18

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
15.683146617974263

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.562449534612064

> <JCHEM_PKA_STRONGEST_BASIC>
-4.2908025470259

> <JCHEM_POLAR_SURFACE_AREA>
83.45

> <JCHEM_REFRACTIVITY>
94.80490000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.35e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
7-hydroxy-5,6,8-trimethoxy-2-(4-methoxyphenyl)chromen-4-one

> <JCHEM_VEBER_RULE>
0

> <NAME>
7-Demethyltangeretin

$$$$