Mrv2104 04202210212D          

 20 22  0  0  0  0            999 V2000
   -1.0360   -0.8044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0360    0.0206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7505   -1.2169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7505    0.4331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4649   -0.8044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4649    0.0206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3930   -0.8044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3930    0.0206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3215   -1.2169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3215    0.4331    0.0000 O   0  3  0  0  0  0  0  0  0  0  0  0
    1.1074    0.4331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1074    1.2581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8219    0.0206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8219    1.6706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5364    0.4331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5364    1.2581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7505   -2.0419    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1793    0.4331    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1074   -1.2169    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2508    1.6706    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  3  1  0  0  0  0
  6  4  1  0  0  0  0
  6  5  2  0  0  0  0
  8  7  1  0  0  0  0
  9  7  2  0  0  0  0
 10  8  2  0  0  0  0
  1  9  1  0  0  0  0
  2 10  1  0  0  0  0
  2  1  1  0  0  0  0
 12 11  2  0  0  0  0
 13 11  1  0  0  0  0
 14 12  1  0  0  0  0
 15 13  2  0  0  0  0
 16 14  2  0  0  0  0
 16 15  1  0  0  0  0
  8 11  1  0  0  0  0
 17  3  1  0  0  0  0
 18  6  1  0  0  0  0
 19  7  1  0  0  0  0
 20 16  1  0  0  0  0
M  CHG  1  10   1
M  END
> <DATABASE_ID>
PHUB000505

> <DATABASE_NAME>
phytohub

> <SMILES>
OC1=CC=C(C=C1)C1=[O+]C2=CC(O)=CC(O)=C2C=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C15H10O5/c16-9-3-1-8(2-4-9)15-13(19)7-11-12(18)5-10(17)6-14(11)20-15/h1-7H,(H3-,16,17,18,19)/p+1

> <INCHI_KEY>
XVFMGWDSJLBXDZ-UHFFFAOYSA-O

> <FORMULA>
C15H11O5

> <MOLECULAR_WEIGHT>
271.247

> <EXACT_MASS>
271.060099874

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
31

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.8336665463220447

> <JCHEM_AVERAGE_POLARIZABILITY>
27.16216382617791

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3,5,7-trihydroxy-2-(4-hydroxyphenyl)-1lambda4-chromen-1-ylium

> <ALOGPS_LOGP>
2.94

> <JCHEM_LOGP>
3.3346999999999998

> <ALOGPS_LOGS>
-4.00

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
6.836039264332018

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.0316862465563394

> <JCHEM_PKA_STRONGEST_BASIC>
-5.5801848584759615

> <JCHEM_POLAR_SURFACE_AREA>
94.06000000000002

> <JCHEM_REFRACTIVITY>
82.1322

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.10e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3,5,7-trihydroxy-2-(4-hydroxyphenyl)-1lambda4-chromen-1-ylium

> <JCHEM_VEBER_RULE>
0

$$$$