Mrv0541 05061305222D
17 18 0 0 0 0 999 V2000
2.7845 3.1729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6411 3.5854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7845 -0.1271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7845 0.6979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0701 -0.5396 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
2.0701 1.1104 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
2.0701 -1.3646 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7845 2.3479 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
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 10 1 0 0 0 0
15 2 1 0 0 0 0
15 12 1 0 0 0 0
16 7 1 0 0 0 0
16 9 1 0 0 0 0
17 7 1 0 0 0 0
17 11 1 0 0 0 0
M END
> <DATABASE_ID>
HMDB0030582
> <DATABASE_NAME>
hmdb
> <SMILES>
COC1=C(OC)C(\C=C/C=O)=CC2=C1OCO2
> <INCHI_IDENTIFIER>
InChI=1S/C12H12O5/c1-14-10-8(4-3-5-13)6-9-11(12(10)15-2)17-7-16-9/h3-6H,7H2,1-2H3/b4-3-
> <INCHI_KEY>
UQBPCDWQJZVCPU-ARJAWSKDSA-N
> <FORMULA>
C12H12O5
> <MOLECULAR_WEIGHT>
236.2207
> <EXACT_MASS>
236.068473494
> <JCHEM_ACCEPTOR_COUNT>
5
> <JCHEM_AVERAGE_POLARIZABILITY>
23.23463823134212
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
0
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
(2Z)-3-(6,7-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>
-4.268117541092602
> <JCHEM_POLAR_SURFACE_AREA>
53.99000000000001
> <JCHEM_REFRACTIVITY>
60.82780000000002
> <JCHEM_ROTATABLE_BOND_COUNT>
4
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
4.96e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2Z)-3-(6,7-dimethoxy-2H-1,3-benzodioxol-5-yl)prop-2-enal
> <JCHEM_VEBER_RULE>
0
$$$$