Mrv1652310081917372D
13 13 0 0 0 0 999 V2000
0.7145 -1.2375 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
0.0000 -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 0.8250 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
-0.7145 1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7145 2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4125 3.1895 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4125 1.7605 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
-0.0000 2.4750 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
3 2 2 0 0 0 0
5 1 1 0 0 0 0
5 2 1 0 0 0 0
5 4 2 0 0 0 0
6 4 1 0 0 0 0
7 3 1 0 0 0 0
7 6 2 0 0 0 0
8 6 1 0 0 0 0
12 7 1 0 0 0 0
13 9 1 0 0 0 0
13 10 2 0 0 0 0
13 11 2 0 0 0 0
13 12 1 0 0 0 0
M END
> <DATABASE_ID>
NP0334397
> <DATABASE_NAME>
NP-MRD
> <SMILES>
CC1=CC(O)=C(OS(O)(=O)=O)C=C1
> <INCHI_IDENTIFIER>
InChI=1S/C7H8O5S/c1-5-2-3-7(6(8)4-5)12-13(9,10)11/h2-4,8H,1H3,(H,9,10,11)
> <INCHI_KEY>
NCOMUGOPQPRVSE-UHFFFAOYSA-N
> <FORMULA>
C7H8O5S
> <MOLECULAR_WEIGHT>
204.2
> <EXACT_MASS>
204.009244532
> <JCHEM_ACCEPTOR_COUNT>
4
> <JCHEM_ATOM_COUNT>
21
> <JCHEM_AVERAGE_POLARIZABILITY>
18.002968421475106
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
2
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
(2-hydroxy-4-methylphenyl)oxidanesulfonic acid
> <ALOGPS_LOGP>
-0.65
> <JCHEM_LOGP>
2.0542232156666667
> <ALOGPS_LOGS>
-1.78
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
1
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
10.295762149227428
> <JCHEM_PKA_STRONGEST_ACIDIC>
-2.247883743160613
> <JCHEM_PKA_STRONGEST_BASIC>
-4.412973701789842
> <JCHEM_POLAR_SURFACE_AREA>
83.83
> <JCHEM_REFRACTIVITY>
45.052800000000005
> <JCHEM_ROTATABLE_BOND_COUNT>
2
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
3.41e+00 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2-hydroxy-4-methylphenyl)oxidanesulfonic acid
> <JCHEM_VEBER_RULE>
0
$$$$