Mrv1652305152100082D
16 16 0 0 1 0 999 V2000
0.0000 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
0.7145 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 3.3000 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 2.0625 0.0000 C 0 0 2 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
1.4289 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 -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
2.1434 2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 -0.4125 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
0.7145 2.8875 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
6 1 1 6 0 0 0
7 2 1 0 0 0 0
8 3 1 0 0 0 0
9 4 1 0 0 0 0
9 6 1 0 0 0 0
10 5 2 0 0 0 0
10 6 1 0 0 0 0
10 7 1 0 0 0 0
11 5 1 0 0 0 0
11 8 2 0 0 0 0
12 7 2 0 0 0 0
12 8 1 0 0 0 0
13 9 2 0 0 0 0
14 11 1 0 0 0 0
15 12 1 0 0 0 0
6 16 1 1 0 0 0
M END
> <DATABASE_ID>
MMDBc0003898
> <DATABASE_NAME>
MIME
> <SMILES>
[H][C@@](C)(C(C)=O)C1=CC(O)=C(C)C(O)=C1C
> <INCHI_IDENTIFIER>
InChI=1S/C12H16O3/c1-6(9(4)13)10-5-11(14)8(3)12(15)7(10)2/h5-6,14-15H,1-4H3/t6-/m1/s1
> <INCHI_KEY>
NIJXMDSDVNFHJC-ZCFIWIBFSA-N
> <FORMULA>
C12H16O3
> <MOLECULAR_WEIGHT>
208.257
> <EXACT_MASS>
208.109944375
> <JCHEM_ACCEPTOR_COUNT>
3
> <JCHEM_ATOM_COUNT>
31
> <JCHEM_AVERAGE_POLARIZABILITY>
22.71040613569231
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
2
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
(3S)-3-(3,5-dihydroxy-2,4-dimethylphenyl)butan-2-one
> <ALOGPS_LOGP>
2.06
> <JCHEM_LOGP>
2.903318041666666
> <ALOGPS_LOGS>
-2.24
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
1
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
11.192857340630498
> <JCHEM_PKA_STRONGEST_ACIDIC>
9.946632271491927
> <JCHEM_PKA_STRONGEST_BASIC>
-5.604550807833189
> <JCHEM_POLAR_SURFACE_AREA>
57.53
> <JCHEM_REFRACTIVITY>
59.53540000000001
> <JCHEM_ROTATABLE_BOND_COUNT>
2
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
1.21e+00 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(3S)-3-(3,5-dihydroxy-2,4-dimethylphenyl)butan-2-one
> <JCHEM_VEBER_RULE>
0
$$$$