Mrv0541 05061306352D
16 16 0 0 0 0 999 V2000
-1.4289 3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1434 2.0625 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
1.4289 0.0000 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 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 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 -0.4125 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 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
0.0000 -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
-1.4289 0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5 4 2 0 0 0 0
8 1 1 0 0 0 0
8 2 1 0 0 0 0
8 6 1 0 0 0 0
9 3 1 0 0 0 0
10 4 1 0 0 0 0
10 7 2 0 0 0 0
10 9 1 0 0 0 0
11 7 1 0 0 0 0
12 5 1 0 0 0 0
12 11 2 0 0 0 0
13 6 1 0 0 0 0
13 11 1 0 0 0 0
14 9 2 0 0 0 0
15 12 1 0 0 0 0
16 13 2 0 0 0 0
M END
> <DATABASE_ID>
HMDB0032589
> <DATABASE_NAME>
hmdb
> <SMILES>
CC(C)CC(=O)C1=C(O)C=CC(=C1)C(C)=O
> <INCHI_IDENTIFIER>
InChI=1S/C13H16O3/c1-8(2)6-13(16)11-7-10(9(3)14)4-5-12(11)15/h4-5,7-8,15H,6H2,1-3H3
> <INCHI_KEY>
SXPHHWILAWXFLE-UHFFFAOYSA-N
> <FORMULA>
C13H16O3
> <MOLECULAR_WEIGHT>
220.2643
> <EXACT_MASS>
220.109944378
> <JCHEM_ACCEPTOR_COUNT>
3
> <JCHEM_AVERAGE_POLARIZABILITY>
23.71493505430097
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
1
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
1-(5-acetyl-2-hydroxyphenyl)-3-methylbutan-1-one
> <ALOGPS_LOGP>
2.60
> <JCHEM_LOGP>
2.8670991399999997
> <ALOGPS_LOGS>
-3.13
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
1
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
16.515394334083275
> <JCHEM_PKA_STRONGEST_ACIDIC>
8.431682603556437
> <JCHEM_PKA_STRONGEST_BASIC>
-5.1663032390210235
> <JCHEM_POLAR_SURFACE_AREA>
54.37
> <JCHEM_REFRACTIVITY>
62.62100000000001
> <JCHEM_ROTATABLE_BOND_COUNT>
4
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
1.64e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
1-(5-acetyl-2-hydroxyphenyl)-3-methylbutan-1-one
> <JCHEM_VEBER_RULE>
0
$$$$