Mrv0541 02241220462D          

 20 21  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 Cl  0  5  0  0  0  0  0  0  0  0  0  0
    2.1214    1.6066    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8359    1.1941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5504    1.6066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2648    1.1941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2648    0.3691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5504   -0.0434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8359    0.3691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9793   -0.0434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6938    0.3691    0.0000 O   0  3  0  0  0  0  0  0  0  0  0  0
    6.4083   -0.0434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1227    0.3691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8372   -0.0434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5517    0.3691    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8372   -0.8684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1227   -1.2809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1227   -2.1059    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4083   -0.8684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6938   -1.2809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9793   -0.8684    0.0000 C   0  0  0  0  0  0  0  0  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  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  3  8  1  0  0  0  0
  6  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 11 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
  9 20  2  0  0  0  0
M  CHG  2   1  -1  10   1
M  END
> <DATABASE_ID>
FDB001565

> <DATABASE_NAME>
foodb

> <SMILES>
[Cl-].OC1=CC=C(C=C1)C1=CC=C2C(O)=CC(O)=CC2=[O+]1

> <INCHI_IDENTIFIER>
InChI=1S/C15H10O4.ClH/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);1H

> <INCHI_KEY>
GYQDOAKHUGURPD-UHFFFAOYSA-N

> <FORMULA>
C15H11ClO4

> <MOLECULAR_WEIGHT>
290.698

> <EXACT_MASS>
290.034586547

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
26.328207192602832

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
2.92

> <JCHEM_LOGP>
3.619099999999999

> <ALOGPS_LOGS>
-3.90

> <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>
80.15129999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.63e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
apigeninidin chloride

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB001565

> <GENERIC_NAME>
Apigeninidin

$$$$