Mrv0541 02241217252D
9 9 0 0 0 0 999 V2000
1.2783 -0.3296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7834 0.4121 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0416 0.4121 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4533 1.0721 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2783 0.8246 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2783 0.0004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4533 -0.2471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2884 -1.0721 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2783 1.0721 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 1 0 0 0 0
2 9 2 0 0 0 0
3 4 1 0 0 0 0
3 7 2 0 0 0 0
4 5 1 0 0 0 0
5 6 2 0 0 0 0
6 7 1 0 0 0 0
7 8 1 0 0 0 0
M END
> <DATABASE_ID>
HMDB0303336
> <DATABASE_NAME>
hmdb
> <SMILES>
CC(=O)C1=C(O)C=CO1
> <INCHI_IDENTIFIER>
InChI=1S/C6H6O3/c1-4(7)6-5(8)2-3-9-6/h2-3,8H,1H3
> <INCHI_KEY>
HPIGCVXMBGOWTF-UHFFFAOYSA-N
> <FORMULA>
C6H6O3
> <MOLECULAR_WEIGHT>
126.11
> <EXACT_MASS>
126.031694058
> <JCHEM_ACCEPTOR_COUNT>
2
> <JCHEM_AVERAGE_POLARIZABILITY>
11.783012985925938
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
1
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
1-(3-hydroxyfuran-2-yl)ethan-1-one
> <ALOGPS_LOGP>
0.71
> <JCHEM_LOGP>
0.9375746570000001
> <ALOGPS_LOGS>
-0.60
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
1
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
15.19636646858229
> <JCHEM_PKA_STRONGEST_ACIDIC>
8.08133277944003
> <JCHEM_PKA_STRONGEST_BASIC>
-3.4373248799376026
> <JCHEM_POLAR_SURFACE_AREA>
50.440000000000005
> <JCHEM_REFRACTIVITY>
30.8326
> <JCHEM_ROTATABLE_BOND_COUNT>
1
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
3.15e+01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
isomaltol
> <JCHEM_VEBER_RULE>
0
$$$$