Mrv0541 05061312192D
17 17 0 0 0 0 999 V2000
-1.4289 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0013 2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7145 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4289 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1434 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1434 2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8579 1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2868 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4289 1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8579 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7145 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2868 1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5724 2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4 1 2 0 0 0 0
7 5 1 0 0 0 0
8 6 2 0 0 0 0
9 2 1 0 0 0 0
10 3 1 0 0 0 0
11 5 2 0 0 0 0
11 6 1 0 0 0 0
12 7 2 0 0 0 0
12 8 1 0 0 0 0
13 4 1 0 0 0 0
13 11 1 0 0 0 0
14 9 2 0 0 0 0
15 10 2 0 0 0 0
16 9 1 0 0 0 0
16 12 1 0 0 0 0
17 10 1 0 0 0 0
17 13 1 0 0 0 0
M END
> <DATABASE_ID>
HMDB0041005
> <DATABASE_NAME>
hmdb
> <SMILES>
CC(=O)OC(C=C)C1=CC=C(OC(C)=O)C=C1
> <INCHI_IDENTIFIER>
InChI=1S/C13H14O4/c1-4-13(17-10(3)15)11-5-7-12(8-6-11)16-9(2)14/h4-8,13H,1H2,2-3H3
> <INCHI_KEY>
JAMQIUWGGBSIKZ-UHFFFAOYSA-N
> <FORMULA>
C13H14O4
> <MOLECULAR_WEIGHT>
234.2479
> <EXACT_MASS>
234.089208936
> <JCHEM_ACCEPTOR_COUNT>
2
> <JCHEM_AVERAGE_POLARIZABILITY>
24.281028661960846
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
0
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
1-[4-(acetyloxy)phenyl]prop-2-en-1-yl acetate
> <ALOGPS_LOGP>
2.58
> <JCHEM_LOGP>
2.045299326666667
> <ALOGPS_LOGS>
-3.31
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
1
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA_STRONGEST_BASIC>
-6.7784067139381206
> <JCHEM_POLAR_SURFACE_AREA>
52.60000000000001
> <JCHEM_REFRACTIVITY>
61.990700000000025
> <JCHEM_ROTATABLE_BOND_COUNT>
6
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
1.15e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
1-[4-(acetyloxy)phenyl]prop-2-en-1-yl acetate
> <JCHEM_VEBER_RULE>
0
$$$$