Mrv0541 05061306552D
17 18 0 0 0 0 999 V2000
1.9233 -0.5396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9233 3.5854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0668 3.1729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0668 2.3479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7812 3.5854 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
0.6538 1.5229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3523 1.9354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6378 0.6979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6378 2.3479 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
1.9233 1.9354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7812 4.4104 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6378 -0.1271 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6378 3.1729 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1387 0.8555 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1387 2.1904 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4 3 2 0 0 0 0
5 3 1 0 0 0 0
8 4 1 0 0 0 0
8 6 2 0 0 0 0
9 6 1 0 0 0 0
10 8 1 0 0 0 0
11 9 2 0 0 0 0
12 10 2 0 0 0 0
12 11 1 0 0 0 0
13 5 2 0 0 0 0
14 1 1 0 0 0 0
14 9 1 0 0 0 0
15 2 1 0 0 0 0
15 10 1 0 0 0 0
16 7 1 0 0 0 0
16 11 1 0 0 0 0
17 7 1 0 0 0 0
17 12 1 0 0 0 0
M END
> <DATABASE_ID>
HMDB0033096
> <DATABASE_NAME>
hmdb
> <SMILES>
COC1=C2OCOC2=C(OC)C(\C=C\C=O)=C1
> <INCHI_IDENTIFIER>
InChI=1S/C12H12O5/c1-14-9-6-8(4-3-5-13)10(15-2)12-11(9)16-7-17-12/h3-6H,7H2,1-2H3/b4-3+
> <INCHI_KEY>
WTHYSOXPCHPBOG-ONEGZZNKSA-N
> <FORMULA>
C12H12O5
> <MOLECULAR_WEIGHT>
236.2207
> <EXACT_MASS>
236.068473494
> <JCHEM_ACCEPTOR_COUNT>
5
> <JCHEM_AVERAGE_POLARIZABILITY>
23.569241188752777
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
0
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
(2E)-3-(4,7-dimethoxy-2H-1,3-benzodioxol-5-yl)prop-2-enal
> <ALOGPS_LOGP>
1.69
> <JCHEM_LOGP>
1.2853609439999996
> <ALOGPS_LOGS>
-2.68
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
2
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA_STRONGEST_BASIC>
-4.263321963899147
> <JCHEM_POLAR_SURFACE_AREA>
53.99000000000001
> <JCHEM_REFRACTIVITY>
60.82780000000002
> <JCHEM_ROTATABLE_BOND_COUNT>
4
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
4.94e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2E)-3-(4,7-dimethoxy-2H-1,3-benzodioxol-5-yl)prop-2-enal
> <JCHEM_VEBER_RULE>
0
$$$$