Mrv0541 05061305292D
21 24 0 0 0 0 999 V2000
0.6411 3.5854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3277 3.3400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9152 4.0544 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9152 2.6255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0902 4.0544 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5382 2.0124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3556 0.6979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6284 1.5229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0902 2.6255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0701 1.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6777 3.3400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7845 2.3479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6411 1.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0701 1.9354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6411 1.9354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3556 2.3479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7845 0.6979 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3556 3.1729 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1435 0.8555 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1435 2.1904 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8708 3.1684 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3 2 2 0 0 0 0
4 2 1 0 0 0 0
5 3 1 0 0 0 0
9 4 2 0 0 0 0
9 6 1 0 0 0 0
10 7 2 0 0 0 0
11 5 2 0 0 0 0
11 9 1 0 0 0 0
12 6 2 0 0 0 0
13 7 1 0 0 0 0
14 10 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
17 10 1 0 0 0 0
18 1 1 0 0 0 0
18 16 1 0 0 0 0
19 8 1 0 0 0 0
19 13 1 0 0 0 0
20 8 1 0 0 0 0
20 15 1 0 0 0 0
21 11 1 0 0 0 0
21 12 1 0 0 0 0
M END
> <DATABASE_ID>
YMDB01483
> <DATABASE_NAME>
YMDB
> <SMILES>
COC1=C(C2=CC3=CC=CC=C3O2)C(O)=CC2=C1OCO2
> <INCHI_IDENTIFIER>
InChI=1S/C16H12O5/c1-18-16-14(10(17)7-13-15(16)20-8-19-13)12-6-9-4-2-3-5-11(9)21-12/h2-7,17H,8H2,1H3
> <INCHI_KEY>
ACHFSGOIKJNVJV-UHFFFAOYSA-N
> <FORMULA>
C16H12O5
> <MOLECULAR_WEIGHT>
284.2635
> <EXACT_MASS>
284.068473494
> <JCHEM_ACCEPTOR_COUNT>
4
> <JCHEM_AVERAGE_POLARIZABILITY>
29.034730971065322
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
1
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
6-(1-benzofuran-2-yl)-7-methoxy-2H-1,3-benzodioxol-5-ol
> <ALOGPS_LOGP>
3.04
> <JCHEM_LOGP>
2.861592582666666
> <ALOGPS_LOGS>
-3.28
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
4
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA_STRONGEST_ACIDIC>
8.922899342289833
> <JCHEM_PKA_STRONGEST_BASIC>
-3.6671343551338436
> <JCHEM_POLAR_SURFACE_AREA>
61.06
> <JCHEM_REFRACTIVITY>
74.1238
> <JCHEM_ROTATABLE_BOND_COUNT>
2
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
1.51e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
6-(1-benzofuran-2-yl)-7-methoxy-2H-1,3-benzodioxol-5-ol
> <JCHEM_VEBER_RULE>
0
> <YMDB_ID>
YMDB01483
> <GENERIC_NAME>
2-(6-Hydroxy-2-methoxy-3,4-methylenedioxyphenyl)benzofuran
> <SYNONYMS>
2-Benzofuranyl-3-methoxy-4,5-methylenedioxyphenol; 6-(2-Benzofuranyl)-7-methoxy-1,3-benzodioxol-5-ol, 9ci
$$$$