Mrv2104 01142306562D
15 15 0 0 0 0 999 V2000
0.7145 2.0625 0.0000 O 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 0.8250 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
2.8579 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5724 1.2375 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
1.4289 -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
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
0.0000 0.0000 0.0000 C 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
0.0000 0.8250 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 2 1 0 0 0 0
2 3 2 0 0 0 0
3 4 1 0 0 0 0
4 5 1 0 0 0 0
5 6 1 0 0 0 0
4 7 2 0 0 0 0
3 8 1 0 0 0 0
8 9 1 0 0 0 0
8 10 2 0 0 0 0
10 11 1 0 0 0 0
10 12 1 0 0 0 0
12 13 1 0 0 0 0
12 14 2 0 0 0 0
2 14 1 0 0 0 0
14 15 1 0 0 0 0
M END
> <DATABASE_ID>
NP0332929
> <DATABASE_NAME>
NP-MRD
> <SMILES>
CCC(=O)C1=C(O)C(C)=C(O)C(C)=C1C
> <INCHI_IDENTIFIER>
InChI=1S/C12H16O3/c1-5-9(13)10-6(2)7(3)11(14)8(4)12(10)15/h14-15H,5H2,1-4H3
> <INCHI_KEY>
AFQMHSMRHJVWTI-UHFFFAOYSA-N
> <FORMULA>
C12H16O3
> <MOLECULAR_WEIGHT>
208.257
> <EXACT_MASS>
208.109944375
> <JCHEM_ACCEPTOR_COUNT>
3
> <JCHEM_ATOM_COUNT>
31
> <JCHEM_AVERAGE_POLARIZABILITY>
22.814447099955792
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
2
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
1-(2,4-dihydroxy-3,5,6-trimethylphenyl)propan-1-one
> <JCHEM_LOGP>
3.8145627063333336
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
1
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
10.625514463711554
> <JCHEM_PKA_STRONGEST_ACIDIC>
8.691839874477807
> <JCHEM_PKA_STRONGEST_BASIC>
-4.837589208753252
> <JCHEM_POLAR_SURFACE_AREA>
57.53
> <JCHEM_REFRACTIVITY>
60.173100000000005
> <JCHEM_ROTATABLE_BOND_COUNT>
2
> <JCHEM_RULE_OF_FIVE>
1
> <JCHEM_TRADITIONAL_IUPAC>
1-(2,4-dihydroxy-3,5,6-trimethylphenyl)propan-1-one
> <JCHEM_VEBER_RULE>
0
$$$$