Mrv1652309241920032D
14 14 0 0 0 0 999 V2000
1.4289 2.4750 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
1.4289 0.8250 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
0.7145 1.2375 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
-0.7145 -2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5395 -1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1105 -1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7145 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7145 -1.2375 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
3 2 2 0 0 0 0
4 2 1 0 0 0 0
5 3 1 0 0 0 0
6 4 2 0 0 0 0
7 5 2 0 0 0 0
7 6 1 0 0 0 0
8 7 1 0 0 0 0
12 1 1 0 0 0 0
12 5 1 0 0 0 0
13 6 1 0 0 0 0
14 9 1 0 0 0 0
14 10 2 0 0 0 0
14 11 2 0 0 0 0
14 13 1 0 0 0 0
M END
> <DATABASE_ID>
NP0334399
> <DATABASE_NAME>
NP-MRD
> <SMILES>
COC1=C(O)C(OS(O)(=O)=O)=CC=C1
> <INCHI_IDENTIFIER>
InChI=1S/C7H8O6S/c1-12-5-3-2-4-6(7(5)8)13-14(9,10)11/h2-4,8H,1H3,(H,9,10,11)
> <INCHI_KEY>
NTXOJWKIHIOUQN-UHFFFAOYSA-N
> <FORMULA>
C7H8O6S
> <MOLECULAR_WEIGHT>
220.2
> <EXACT_MASS>
220.004159152
> <JCHEM_ACCEPTOR_COUNT>
5
> <JCHEM_ATOM_COUNT>
22
> <JCHEM_AVERAGE_POLARIZABILITY>
18.755773535045137
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
2
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
(2-hydroxy-3-methoxyphenyl)oxidanesulfonic acid
> <ALOGPS_LOGP>
-0.61
> <JCHEM_LOGP>
1.3831305606666666
> <ALOGPS_LOGS>
-1.68
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
1
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
10.792479032335011
> <JCHEM_PKA_STRONGEST_ACIDIC>
-2.4456107702194636
> <JCHEM_PKA_STRONGEST_BASIC>
-3.5393823748669258
> <JCHEM_POLAR_SURFACE_AREA>
93.06
> <JCHEM_REFRACTIVITY>
46.4748
> <JCHEM_ROTATABLE_BOND_COUNT>
3
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
4.58e+00 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2-hydroxy-3-methoxyphenyl)oxidanesulfonic acid
> <JCHEM_VEBER_RULE>
0
$$$$