Mrv0541 05061307032D
21 23 0 0 0 0 999 V2000
4.7812 -0.2854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7812 -1.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5837 -1.4124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5837 0.0165 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1387 -0.0305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6378 0.1271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8212 -0.6979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6378 -1.5229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1712 -0.6979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9233 -0.2854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4087 -1.4124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4087 0.0165 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6538 -0.6979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9233 -1.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3523 -0.2854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3523 -1.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8212 -2.1269 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8212 0.7310 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0668 0.1271 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0668 -1.5229 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1387 -1.3654 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9 3 2 0 0 0 0
9 4 1 0 0 0 0
10 5 1 0 0 0 0
10 6 2 0 0 0 0
11 3 1 0 0 0 0
11 7 2 0 0 0 0
12 4 2 0 0 0 0
12 7 1 0 0 0 0
13 5 2 0 0 0 0
13 9 1 0 0 0 0
14 8 2 0 0 0 0
14 10 1 0 0 0 0
15 6 1 0 0 0 0
16 8 1 0 0 0 0
16 15 2 0 0 0 0
17 11 1 0 0 0 0
18 12 1 0 0 0 0
19 1 1 0 0 0 0
19 15 1 0 0 0 0
20 2 1 0 0 0 0
20 16 1 0 0 0 0
21 13 1 0 0 0 0
21 14 1 0 0 0 0
M END
> <DATABASE_ID>
FDB011333
> <DATABASE_NAME>
foodb
> <SMILES>
COC1=C(OC)C=C2C=C(OC2=C1)C1=CC(O)=CC(O)=C1
> <INCHI_IDENTIFIER>
InChI=1S/C16H14O5/c1-19-15-6-10-5-13(21-14(10)8-16(15)20-2)9-3-11(17)7-12(18)4-9/h3-8,17-18H,1-2H3
> <INCHI_KEY>
MQRQKQBOYQLFAI-UHFFFAOYSA-N
> <FORMULA>
C16H14O5
> <MOLECULAR_WEIGHT>
286.2794
> <EXACT_MASS>
286.084123558
> <JCHEM_ACCEPTOR_COUNT>
4
> <JCHEM_AVERAGE_POLARIZABILITY>
30.25358411371733
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
2
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
5-(5,6-dimethoxy-1-benzofuran-2-yl)benzene-1,3-diol
> <ALOGPS_LOGP>
3.28
> <JCHEM_LOGP>
2.7771225276666662
> <ALOGPS_LOGS>
-3.30
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
3
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
10.272612692687076
> <JCHEM_PKA_STRONGEST_ACIDIC>
8.817107326142938
> <JCHEM_PKA_STRONGEST_BASIC>
-2.947404770312945
> <JCHEM_POLAR_SURFACE_AREA>
72.06
> <JCHEM_REFRACTIVITY>
76.80100000000002
> <JCHEM_ROTATABLE_BOND_COUNT>
3
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
1.43e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
5-(5,6-dimethoxy-1-benzofuran-2-yl)benzene-1,3-diol
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB011333
> <GENERIC_NAME>
Moracin F
$$$$