3,4-Dihydroxyphenylglycol
Mrv1652305261923582D
12 12 0 0 1 0 999 V2000
2.8075 1.4438 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2365 2.2688 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0930 -1.4438 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5220 -2.2688 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5220 1.0313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5220 0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2365 1.4438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8075 -0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2365 -0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8075 -1.0313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2365 -1.0313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5220 -1.4438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 5 1 0 0 0 0
2 7 1 0 0 0 0
3 10 1 0 0 0 0
4 12 1 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
6 8 2 0 0 0 0
6 9 1 0 0 0 0
8 10 1 0 0 0 0
9 11 2 0 0 0 0
10 12 2 0 0 0 0
11 12 1 0 0 0 0
M END
> <DATABASE_ID>
M2MDB000131
> <DATABASE_NAME>
M2MDB
> <SMILES>
OCC(O)C1=CC(O)=C(O)C=C1
> <INCHI_IDENTIFIER>
InChI=1S/C8H10O4/c9-4-8(12)5-1-2-6(10)7(11)3-5/h1-3,8-12H,4H2
> <INCHI_KEY>
MTVWFVDWRVYDOR-UHFFFAOYSA-N
> <FORMULA>
C8H10O4
> <MOLECULAR_WEIGHT>
170.1626
> <EXACT_MASS>
170.057908808
> <JCHEM_ACCEPTOR_COUNT>
4
> <JCHEM_ATOM_COUNT>
22
> <JCHEM_AVERAGE_POLARIZABILITY>
16.570604001863305
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
4
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
4-(1,2-dihydroxyethyl)benzene-1,2-diol
> <ALOGPS_LOGP>
-0.72
> <JCHEM_LOGP>
-0.031569536666667
> <ALOGPS_LOGS>
-1.01
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
1
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
12.628439948439574
> <JCHEM_PKA_STRONGEST_ACIDIC>
9.20999409215474
> <JCHEM_PKA_STRONGEST_BASIC>
-2.9774649407240963
> <JCHEM_POLAR_SURFACE_AREA>
80.92
> <JCHEM_REFRACTIVITY>
42.79820000000001
> <JCHEM_ROTATABLE_BOND_COUNT>
2
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
1.67e+01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
3,4-dihydroxyphenylglycol
> <JCHEM_VEBER_RULE>
0
> <MET_ID>
ECMDB00318
> <GENERIC_NAME>
3,4-Dihydroxyphenylglycol
$$$$