Mrv1652305152111092D
15 15 0 0 0 0 999 V2000
0.7145 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1434 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 0.8250 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
0.7145 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 0.8250 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
2.1434 -1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7145 1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 -1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4289 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6 1 1 0 0 0 0
6 4 2 0 0 0 0
7 2 1 0 0 0 0
8 4 1 0 0 0 0
8 7 1 0 0 0 0
9 5 1 0 0 0 0
10 6 1 0 0 0 0
10 9 2 0 0 0 0
11 8 2 0 0 0 0
11 9 1 0 0 0 0
12 7 2 0 0 0 0
13 10 1 0 0 0 0
14 11 1 0 0 0 0
15 3 1 0 0 0 0
15 5 1 0 0 0 0
M END
> <DATABASE_ID>
MMDBc0019026
> <DATABASE_NAME>
MIME
> <SMILES>
COCC1=C(O)C(C)=CC(C(C)=O)=C1O
> <INCHI_IDENTIFIER>
InChI=1S/C11H14O4/c1-6-4-8(7(2)12)11(14)9(5-15-3)10(6)13/h4,13-14H,5H2,1-3H3
> <INCHI_KEY>
GKRZTNJKOXOWDK-UHFFFAOYSA-N
> <FORMULA>
C11H14O4
> <MOLECULAR_WEIGHT>
210.229
> <EXACT_MASS>
210.089208931
> <JCHEM_ACCEPTOR_COUNT>
4
> <JCHEM_ATOM_COUNT>
29
> <JCHEM_AVERAGE_POLARIZABILITY>
22.051108453887895
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
2
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
1-[2,4-dihydroxy-3-(methoxymethyl)-5-methylphenyl]ethan-1-one
> <ALOGPS_LOGP>
1.22
> <JCHEM_LOGP>
1.962960817
> <ALOGPS_LOGS>
-2.15
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
1
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
9.849346588838397
> <JCHEM_PKA_STRONGEST_ACIDIC>
7.805856545594514
> <JCHEM_PKA_STRONGEST_BASIC>
-4.1335197115521
> <JCHEM_POLAR_SURFACE_AREA>
66.76
> <JCHEM_REFRACTIVITY>
57.03090000000001
> <JCHEM_ROTATABLE_BOND_COUNT>
3
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
1.47e+00 g/l
> <JCHEM_TRADITIONAL_IUPAC>
1-[2,4-dihydroxy-3-(methoxymethyl)-5-methylphenyl]ethanone
> <JCHEM_VEBER_RULE>
0
$$$$