Mrv1652309092223302D
14 14 0 0 0 0 999 V2000
0.0000 2.4750 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
1.4289 2.4750 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
1.4289 -0.0000 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 0.0000 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 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
2.1434 -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
2.8579 -0.0000 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
2 4 1 0 0 0 0
4 5 2 0 0 0 0
5 6 1 0 0 0 0
6 7 2 0 0 0 0
7 8 1 0 0 0 0
8 9 2 0 0 0 0
4 9 1 0 0 0 0
9 10 1 0 0 0 0
7 11 1 0 0 0 0
6 12 1 0 0 0 0
12 13 2 0 0 0 0
12 14 1 0 0 0 0
M END
> <DATABASE_ID>
HMDB0341390
> <DATABASE_NAME>
hmdb
> <SMILES>
CC(=O)C1=CC(C(C)=O)=C(O)C=C1O
> <INCHI_IDENTIFIER>
InChI=1S/C10H10O4/c1-5(11)7-3-8(6(2)12)10(14)4-9(7)13/h3-4,13-14H,1-2H3
> <INCHI_KEY>
GEYCQLIOGQPPFM-UHFFFAOYSA-N
> <FORMULA>
C10H10O4
> <MOLECULAR_WEIGHT>
194.186
> <EXACT_MASS>
194.057908802
> <JCHEM_ACCEPTOR_COUNT>
4
> <JCHEM_ATOM_COUNT>
24
> <JCHEM_AVERAGE_POLARIZABILITY>
19.008465142882613
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
2
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
1-(5-acetyl-2,4-dihydroxyphenyl)ethan-1-one
> <JCHEM_LOGP>
1.78141021
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
1
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
8.458540276290208
> <JCHEM_PKA_STRONGEST_ACIDIC>
7.209871183905055
> <JCHEM_PKA_STRONGEST_BASIC>
-5.869232107297139
> <JCHEM_POLAR_SURFACE_AREA>
74.6
> <JCHEM_REFRACTIVITY>
50.8254
> <JCHEM_ROTATABLE_BOND_COUNT>
2
> <JCHEM_RULE_OF_FIVE>
1
> <JCHEM_TRADITIONAL_IUPAC>
1-(5-acetyl-2,4-dihydroxyphenyl)ethanone
> <JCHEM_VEBER_RULE>
0
$$$$