Mrv1652310011709302D          

 19 20  0  0  0  0            999 V2000
   19.2481  -16.0110    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.5335  -17.2486    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.6770  -12.7110    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.9625  -19.7236    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.6770  -16.0110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6770  -15.1860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9625  -16.4236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3915  -16.4236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9625  -17.2486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9625  -14.7735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3915  -14.7735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2481  -17.6611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6770  -17.6611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9625  -13.9485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3915  -13.9485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6770  -13.5360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2481  -18.4861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6770  -18.4861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9625  -18.8985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  2  0  0  0  0
  2 12  1  0  0  0  0
  3 16  1  0  0  0  0
  4 19  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  6 10  2  0  0  0  0
  6 11  1  0  0  0  0
  7  9  1  0  0  0  0
  9 12  2  0  0  0  0
  9 13  1  0  0  0  0
 10 14  1  0  0  0  0
 11 15  2  0  0  0  0
 12 17  1  0  0  0  0
 13 18  2  0  0  0  0
 14 16  2  0  0  0  0
 15 16  1  0  0  0  0
 17 19  2  0  0  0  0
 18 19  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D3965

> <DATABASE_NAME>
t3db

> <SMILES>
CC(C(=O)C1=C(O)C=C(O)C=C1)C1=CC=C(O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C15H14O4/c1-9(10-2-4-11(16)5-3-10)15(19)13-7-6-12(17)8-14(13)18/h2-9,16-18H,1H3

> <INCHI_KEY>
JDJPNKPFDDUBFV-UHFFFAOYSA-N

> <FORMULA>
C15H14O4

> <MOLECULAR_WEIGHT>
258.2693

> <EXACT_MASS>
258.089208936

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
33

> <JCHEM_AVERAGE_POLARIZABILITY>
26.376559364739467

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-(2,4-dihydroxyphenyl)-2-(4-hydroxyphenyl)propan-1-one

> <ALOGPS_LOGP>
2.98

> <JCHEM_LOGP>
3.647523467666667

> <ALOGPS_LOGS>
-3.49

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.333559153112283

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.832218337443113

> <JCHEM_PKA_STRONGEST_BASIC>
-4.912202076859793

> <JCHEM_POLAR_SURFACE_AREA>
77.76

> <JCHEM_REFRACTIVITY>
71.69990000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.39e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
O-desmethylangolensin

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D3965

> <NAME>
O-Desmethylangolensin

> <CAS>
21255-69-6

> <SYNONYMS>
2',4'-Dihydroxy-2-(p-hydroxyphenyl)-Propiophenone; 2,4-Dihydroxyphenyl p-hydroxyphenethyl ketone; O-Demethylangolensin; O-Demethylangolesin

> <TYPES>
Organic Compound; Ester; Food Toxin; Metabolite; Industrial/Workplace Toxin; Animal Toxin; Natural Compound

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