Mrv0541 02241217222D
18 19 0 0 0 0 999 V2000
-2.4769 -0.0004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8163 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0731 -0.0004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3299 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3299 -0.0004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0731 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0731 1.2383 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4769 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8163 -0.0004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8163 -0.8254 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4769 -1.2383 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2201 -0.8254 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2201 -0.0004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4125 -1.2383 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0731 -0.8254 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8163 -1.2383 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4769 -0.8254 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2201 -1.2383 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0 0 0 0
1 17 1 0 0 0 0
2 3 1 0 0 0 0
3 4 1 0 0 0 0
3 15 2 0 0 0 0
4 5 2 0 0 0 0
5 6 1 0 0 0 0
6 7 2 0 0 0 0
6 9 1 0 0 0 0
8 9 1 0 0 0 0
8 13 2 0 0 0 0
9 10 2 0 0 0 0
10 11 1 0 0 0 0
11 12 2 0 0 0 0
12 13 1 0 0 0 0
14 15 1 0 0 0 0
15 16 1 0 0 0 0
16 17 2 0 0 0 0
17 18 1 0 0 0 0
M END
> <DATABASE_ID>
FDB019239
> <DATABASE_NAME>
foodb
> <SMILES>
OC1=CC(O)=C(\C=C\C(=O)C2=CC=CC=C2)C=C1
> <INCHI_IDENTIFIER>
InChI=1S/C15H12O3/c16-13-8-6-12(15(18)10-13)7-9-14(17)11-4-2-1-3-5-11/h1-10,16,18H/b9-7+
> <INCHI_KEY>
LKNPFZQVNZFLIC-VQHVLOKHSA-N
> <FORMULA>
C15H12O3
> <MOLECULAR_WEIGHT>
240.254
> <EXACT_MASS>
240.07864425
> <JCHEM_ACCEPTOR_COUNT>
3
> <JCHEM_AVERAGE_POLARIZABILITY>
25.619543255947974
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
2
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
(2E)-3-(2,4-dihydroxyphenyl)-1-phenylprop-2-en-1-one
> <ALOGPS_LOGP>
3.22
> <JCHEM_LOGP>
3.283194665666666
> <ALOGPS_LOGS>
-3.40
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
2
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
10.036020804538795
> <JCHEM_PKA_STRONGEST_ACIDIC>
8.677119094251704
> <JCHEM_PKA_STRONGEST_BASIC>
-6.04764528744328
> <JCHEM_POLAR_SURFACE_AREA>
57.53
> <JCHEM_REFRACTIVITY>
70.8388
> <JCHEM_ROTATABLE_BOND_COUNT>
3
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
9.56e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2E)-3-(2,4-dihydroxyphenyl)-1-phenylprop-2-en-1-one
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB019239
> <GENERIC_NAME>
2,4-Dihydroxychalcone
$$$$