Mrv0541 02241220382D          

 19 21  0  0  0  0            999 V2000
   -3.5652    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2796    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2796   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5652   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8507   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8507    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1362    0.4125    0.0000 O   0  3  0  0  0  0  0  0  0  0  0  0
   -2.1362   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4218   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4218    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7073    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0072    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7073    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0072    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7216    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7216    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9941    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5652   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4361    1.6500    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
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  7  6  1  0  0  0  0
  6  5  2  0  0  0  0
  5  8  1  0  0  0  0
  7 10  2  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 13 11  2  0  0  0  0
 11 14  1  0  0  0  0
 12 13  1  0  0  0  0
 12 16  2  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
  2 17  1  0  0  0  0
  4 18  1  0  0  0  0
 16 19  1  0  0  0  0
M  CHG  1   7   1
M  END
> <DATABASE_ID>
CHEM026416

> <DATABASE_NAME>
chemdb

> <SMILES>
OC1=CC=C(C=C1)C1=[O+]C2=C(C=C1)C(O)=CC(O)=C2

> <INCHI_IDENTIFIER>
InChI=1S/C15H10O4/c16-10-3-1-9(2-4-10)14-6-5-12-13(18)7-11(17)8-15(12)19-14/h1-8H,(H2-,16,17,18)/p+1

> <INCHI_KEY>
ZKMZBAABQFUXFE-UHFFFAOYSA-O

> <FORMULA>
C15H11O4

> <MOLECULAR_WEIGHT>
255.2454

> <EXACT_MASS>
255.06573384

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
26.335575754359105

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5,7-dihydroxy-2-(4-hydroxyphenyl)-1λ⁴-chromen-1-ylium

> <ALOGPS_LOGP>
3.54

> <JCHEM_LOGP>
3.619099999999999

> <ALOGPS_LOGS>
-4.01

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
7.730601023367681

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.589239321498044

> <JCHEM_PKA_STRONGEST_BASIC>
-5.566362165464622

> <JCHEM_POLAR_SURFACE_AREA>
73.83000000000001

> <JCHEM_REFRACTIVITY>
80.1513

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.84e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
apigeninidin

> <JCHEM_VEBER_RULE>
0

> <NAME>
Apigenidin

$$$$