Mrv1652310071921222D
19 19 0 0 0 0 999 V2000
0.7145 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 2.4750 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 0.8250 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
1.4289 -0.0000 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
1.4289 3.3000 0.0000 C 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
2.1434 3.7125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 3.7125 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 -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
0.0000 2.4750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 2.0625 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
2 1 2 0 0 0 0
6 1 1 0 0 0 0
6 3 2 0 0 0 0
6 4 1 0 0 0 0
7 3 1 0 0 0 0
7 5 2 0 0 0 0
8 4 2 0 0 0 0
8 5 1 0 0 0 0
9 2 1 0 0 0 0
10 7 1 0 0 0 0
11 9 2 0 0 0 0
12 9 1 0 0 0 0
16 8 1 0 0 0 0
17 13 1 0 0 0 0
17 14 2 0 0 0 0
17 15 2 0 0 0 0
17 16 1 0 0 0 0
18 1 1 0 0 0 0
19 2 1 0 0 0 0
M END
> <DATABASE_ID>
NP0334437
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]\C(=C(\[H])C1=CC(O)=CC(OS(O)(=O)=O)=C1)C(O)=O
> <INCHI_IDENTIFIER>
InChI=1S/C9H8O7S/c10-7-3-6(1-2-9(11)12)4-8(5-7)16-17(13,14)15/h1-5,10H,(H,11,12)(H,13,14,15)/b2-1+
> <INCHI_KEY>
KTPBHOMURDURSV-OWOJBTEDSA-N
> <FORMULA>
C9H8O7S
> <MOLECULAR_WEIGHT>
260.22
> <EXACT_MASS>
259.999073772
> <JCHEM_ACCEPTOR_COUNT>
6
> <JCHEM_ATOM_COUNT>
25
> <JCHEM_AVERAGE_POLARIZABILITY>
22.63494593692795
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
3
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
(2E)-3-[3-hydroxy-5-(sulfooxy)phenyl]prop-2-enoic acid
> <ALOGPS_LOGP>
-0.40
> <JCHEM_LOGP>
1.0536422703333332
> <ALOGPS_LOGS>
-2.55
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
1
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2
> <JCHEM_PKA>
3.1037386011359613
> <JCHEM_PKA_STRONGEST_ACIDIC>
-2.308360968852819
> <JCHEM_PKA_STRONGEST_BASIC>
-6.043202307709447
> <JCHEM_POLAR_SURFACE_AREA>
121.13000000000001
> <JCHEM_REFRACTIVITY>
57.01350000000001
> <JCHEM_ROTATABLE_BOND_COUNT>
4
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
7.36e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2E)-3-[3-hydroxy-5-(sulfooxy)phenyl]prop-2-enoic acid
> <JCHEM_VEBER_RULE>
0
$$$$