Mrv1533004171522192D
13 13 0 0 0 0 999 V2000
2.1434 1.2375 0.0000 O 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
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
0.7145 -1.2375 0.0000 O 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 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3272 1.9659 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1018 1.9659 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6646 2.6656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0519 3.3940 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1599 2.6368 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 1 0 0 0 0
3 4 1 0 0 0 0
4 5 2 0 0 0 0
4 6 1 0 0 0 0
6 7 2 0 0 0 0
7 8 1 0 0 0 0
2 8 1 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
10 11 1 0 0 0 0
11 12 2 0 0 0 0
11 13 1 0 0 0 0
M END
> <DATABASE_ID>
NP0255134
> <DATABASE_NAME>
NP-MRD
> <SMILES>
OC1CC(=O)C=CC1(O)CC(O)=O
> <INCHI_IDENTIFIER>
InChI=1S/C8H10O5/c9-5-1-2-8(13,4-7(11)12)6(10)3-5/h1-2,6,10,13H,3-4H2,(H,11,12)
> <INCHI_KEY>
FPITUXIDBIAZPP-UHFFFAOYSA-N
> <FORMULA>
C8H10O5
> <MOLECULAR_WEIGHT>
186.163
> <EXACT_MASS>
186.052823422
> <JCHEM_ACCEPTOR_COUNT>
5
> <JCHEM_ATOM_COUNT>
23
> <JCHEM_AVERAGE_POLARIZABILITY>
16.71068562811893
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
3
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
2-(1,6-dihydroxy-4-oxocyclohex-2-en-1-yl)acetic acid
> <ALOGPS_LOGP>
-1.29
> <JCHEM_LOGP>
-1.0250247013333333
> <ALOGPS_LOGS>
0.01
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
1
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
13.221762716601294
> <JCHEM_PKA_STRONGEST_ACIDIC>
3.971290224312104
> <JCHEM_PKA_STRONGEST_BASIC>
-3.3549810384460015
> <JCHEM_POLAR_SURFACE_AREA>
94.83
> <JCHEM_REFRACTIVITY>
42.737300000000005
> <JCHEM_ROTATABLE_BOND_COUNT>
2
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
1.88e+02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(1,6-dihydroxy-4-oxocyclohex-2-en-1-yl)acetic acid
> <JCHEM_VEBER_RULE>
0
$$$$