Mrv1652308242218572D
14 14 0 0 0 0 999 V2000
0.7145 2.0625 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
2.1434 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 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
-1.4289 0.8250 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
-2.1434 0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8414 1.5395 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0164 0.1105 0.0000 O 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
3 4 1 0 0 0 0
4 5 2 0 0 0 0
3 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
2 9 1 0 0 0 0
9 10 1 0 0 0 0
10 11 1 0 0 0 0
11 12 1 0 0 0 0
11 13 2 0 0 0 0
11 14 2 0 0 0 0
M END
> <DATABASE_ID>
HMDB0341108
> <DATABASE_NAME>
hmdb
> <SMILES>
OC1=C(C=C)C=CC=C1OS(O)(=O)=O
> <INCHI_IDENTIFIER>
InChI=1S/C8H8O5S/c1-2-6-4-3-5-7(8(6)9)13-14(10,11)12/h2-5,9H,1H2,(H,10,11,12)
> <INCHI_KEY>
LIRSDNZSEANNFE-UHFFFAOYSA-N
> <FORMULA>
C8H8O5S
> <MOLECULAR_WEIGHT>
216.21
> <EXACT_MASS>
216.009244532
> <JCHEM_ACCEPTOR_COUNT>
4
> <JCHEM_ATOM_COUNT>
22
> <JCHEM_AVERAGE_POLARIZABILITY>
19.126858475285985
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
2
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
(3-ethenyl-2-hydroxyphenyl)oxidanesulfonic acid
> <ALOGPS_LOGP>
-0.49
> <JCHEM_LOGP>
2.277503894333333
> <ALOGPS_LOGS>
-2.20
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
1
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
10.129202665712182
> <JCHEM_PKA_STRONGEST_ACIDIC>
-2.21245648928514
> <JCHEM_PKA_STRONGEST_BASIC>
-4.482473585628807
> <JCHEM_POLAR_SURFACE_AREA>
83.82999999999998
> <JCHEM_REFRACTIVITY>
49.697900000000004
> <JCHEM_ROTATABLE_BOND_COUNT>
3
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
1.37e+00 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(3-ethenyl-2-hydroxyphenyl)oxidanesulfonic acid
> <JCHEM_VEBER_RULE>
0
$$$$