Mrv1652305152117532D
15 15 0 0 1 0 999 V2000
2.8579 -0.0000 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
2.8579 -1.6500 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
0.0000 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 -0.4125 0.0000 C 0 0 1 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 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 -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
1.4289 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 2.0625 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
2.8579 -0.8250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
6 1 1 1 0 0 0
7 2 1 0 0 0 0
8 3 1 0 0 0 0
8 6 1 0 0 0 0
9 4 2 0 0 0 0
9 5 1 0 0 0 0
10 4 1 0 0 0 0
10 6 1 0 0 0 0
10 7 2 0 0 0 0
11 5 2 0 0 0 0
11 7 1 0 0 0 0
12 8 2 0 0 0 0
13 9 1 0 0 0 0
14 11 1 0 0 0 0
6 15 1 6 0 0 0
M END
> <DATABASE_ID>
MMDBc0026205
> <DATABASE_NAME>
MIME
> <SMILES>
[H][C@](C)(C(C)=O)C1=C(C)C(O)=CC(O)=C1
> <INCHI_IDENTIFIER>
InChI=1S/C11H14O3/c1-6(8(3)12)10-4-9(13)5-11(14)7(10)2/h4-6,13-14H,1-3H3/t6-/m0/s1
> <INCHI_KEY>
UUIXISAAAUBXCD-LURJTMIESA-N
> <FORMULA>
C11H14O3
> <MOLECULAR_WEIGHT>
194.23
> <EXACT_MASS>
194.094294311
> <JCHEM_ACCEPTOR_COUNT>
3
> <JCHEM_ATOM_COUNT>
28
> <JCHEM_AVERAGE_POLARIZABILITY>
20.613293197674324
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
2
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
(3R)-3-(3,5-dihydroxy-2-methylphenyl)butan-2-one
> <ALOGPS_LOGP>
1.96
> <JCHEM_LOGP>
2.3898966523333334
> <ALOGPS_LOGS>
-2.12
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
1
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
10.88605542164308
> <JCHEM_PKA_STRONGEST_ACIDIC>
9.529064663572544
> <JCHEM_PKA_STRONGEST_BASIC>
-5.624330061376434
> <JCHEM_POLAR_SURFACE_AREA>
57.53
> <JCHEM_REFRACTIVITY>
54.494200000000006
> <JCHEM_ROTATABLE_BOND_COUNT>
2
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
1.47e+00 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(3R)-3-(3,5-dihydroxy-2-methylphenyl)butan-2-one
> <JCHEM_VEBER_RULE>
0
$$$$