Mrv1533007131513482D
8 8 0 0 0 0 999 V2000
-0.1467 2.3518 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9803 -0.1553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2352 0.6294 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1553 -0.1553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5678 1.9393 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5678 1.1143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2822 2.3518 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0997 0.6294 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3 2 1 0 0 0 0
4 2 2 0 0 0 0
5 1 1 0 0 0 0
6 3 2 0 0 0 0
6 5 1 0 0 0 0
7 5 1 0 0 0 0
8 4 1 0 0 0 0
8 6 1 0 0 0 0
M END
> <DATABASE_ID>
HMDB0302997
> <DATABASE_NAME>
hmdb
> <SMILES>
CC(O)C1=CC=CO1
> <INCHI_IDENTIFIER>
InChI=1S/C6H8O2/c1-5(7)6-3-2-4-8-6/h2-5,7H,1H3
> <INCHI_KEY>
UABXUIWIFUZYQK-UHFFFAOYSA-N
> <FORMULA>
C6H8O2
> <MOLECULAR_WEIGHT>
112.128
> <EXACT_MASS>
112.052429498
> <JCHEM_ACCEPTOR_COUNT>
1
> <JCHEM_ATOM_COUNT>
16
> <JCHEM_AVERAGE_POLARIZABILITY>
11.607638041349261
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
1
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
1-(furan-2-yl)ethan-1-ol
> <ALOGPS_LOGP>
0.81
> <JCHEM_LOGP>
0.6827177173333334
> <ALOGPS_LOGS>
-0.61
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
1
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA_STRONGEST_ACIDIC>
13.69503264445462
> <JCHEM_PKA_STRONGEST_BASIC>
-2.928993266649343
> <JCHEM_POLAR_SURFACE_AREA>
33.370000000000005
> <JCHEM_REFRACTIVITY>
29.683600000000002
> <JCHEM_ROTATABLE_BOND_COUNT>
1
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
2.72e+01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
2-furanmethanol, α-methyl-
> <JCHEM_VEBER_RULE>
1
$$$$