Mrv0541 02241223332D
12 12 0 0 0 0 999 V2000
-1.0721 -1.2371 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3296 -0.8246 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3296 -1.2371 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0721 -0.8246 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8146 -1.2371 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8146 0.4121 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0721 -0.0004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3296 0.4121 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3296 1.2371 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3296 -0.0004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0721 0.4121 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8146 0.8246 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 10 1 0 0 0 0
3 4 1 0 0 0 0
4 5 1 0 0 0 0
4 7 2 0 0 0 0
6 7 1 0 0 0 0
7 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
11 12 1 0 0 0 0
M END
> <DATABASE_ID>
HMDB0302516
> <DATABASE_NAME>
hmdb
> <SMILES>
COC1=C(O)C(O)=C(C)C=C1O
> <INCHI_IDENTIFIER>
InChI=1S/C8H10O4/c1-4-3-5(9)8(12-2)7(11)6(4)10/h3,9-11H,1-2H3
> <INCHI_KEY>
FBRSHCVRTNPNES-UHFFFAOYSA-N
> <FORMULA>
C8H10O4
> <MOLECULAR_WEIGHT>
170.1626
> <EXACT_MASS>
170.057908808
> <JCHEM_ACCEPTOR_COUNT>
4
> <JCHEM_AVERAGE_POLARIZABILITY>
16.596867318796587
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
3
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
3-methoxy-6-methylbenzene-1,2,4-triol
> <ALOGPS_LOGP>
0.65
> <JCHEM_LOGP>
1.4182999746666667
> <ALOGPS_LOGS>
-1.39
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
1
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
11.645731886018316
> <JCHEM_PKA_STRONGEST_ACIDIC>
10.040662452756585
> <JCHEM_PKA_STRONGEST_BASIC>
-4.730389395992053
> <JCHEM_POLAR_SURFACE_AREA>
69.92
> <JCHEM_REFRACTIVITY>
43.5051
> <JCHEM_ROTATABLE_BOND_COUNT>
1
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
6.92e+00 g/l
> <JCHEM_TRADITIONAL_IUPAC>
3-methoxy-6-methylbenzene-1,2,4-triol
> <JCHEM_VEBER_RULE>
0
$$$$